MolPort-001-790-316

Synopsis, Chemistry

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Also known as: 82294-70-0, 4-methylthiazole-5-carbaldehyde, 4-methyl-5-thiazolecarboxaldehyde, 4-methyl-1,3-thiazole-5-carbaldehyde, 4-methyl-5-thiazolecarbaldehyde, 5-formyl-4-methylthiazole

Molecular Formula

C₅H₅NOS

Molecular Weight

127.17 g/mol

InChI Key

JJVIEMFQPALZOZ-UHFFFAOYSA-N

1 2D Structure

MolPort-001-790-316

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-1,3-thiazole-5-carbaldehyde

2.1.2 InChI

InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3

2.1.3 InChI Key

JJVIEMFQPALZOZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(SC=N1)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82294-70-0

2. 4-methylthiazole-5-carbaldehyde

3. 4-methyl-5-thiazolecarboxaldehyde

4. 4-methyl-1,3-thiazole-5-carbaldehyde

5. 4-methyl-5-thiazolecarbaldehyde

6. 5-formyl-4-methylthiazole

7. 4-methylthiazole-5-aldehyde

8. 5-thiazolecarboxaldehyde, 4-methyl-

9. 4-methyl-thiazole-5-carbaldehyde

10. Mfcd07368277

11. 4-methyl-5-thiazolaldehyde

12. Schembl363540

13. 4-methylthiazol-5-carboaldehyde

14. Dtxsid50342386

15. Albb-006041

16. Geo-01943

17. Stk392203

18. Zinc12959076

19. Akos000265234

20. Ac-5584

21. Bs-3762

22. Cs-w011148

23. 4-methylthiazole-5-carboxaldehyde, 97%

24. 4-methyl-1,3-thiazole-5-carbaldehyde #

25. Sy021358

26. Db-028974

27. Am20100799

28. Bb 0259236

29. Ft-0641858

30. M1812

31. En300-93121

32. 94m700

33. 4-methyl-1,3-thiazole-5-carboxaldehyde

34. A840295

35. A864432

36. Q-100839

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₅NOS
Molecular Weight	127.17 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	127.00918496 g/mol
Monoisotopic Mass	127.00918496 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	96.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1