CAS 161798-01-2

1 2D Structure

CAS 161798-01-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3H-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,15H,3H2,1-2H3/b13-9-

2.1.3 InChI Key

UIJOKDCOTANGQI-LCYFTJDESA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(NC(=C2C=CC(=O)C(=C2)C=O)S1)C

2.1.5 Isomeric SMILES

CCOC(=O)C1=C(N/C(=C/2\C=CC(=O)C(=C2)C=O)/S1)C

2.2 Create Date

2010-06-17

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃NO₄S
Molecular Weight	291.32 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	291.05652907 g/mol
Monoisotopic Mass	291.05652907 g/mol
Topological Polar Surface Area	97.8 A^2
Heavy Atom Count	20
Formal Charge	0
Complexity	611
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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