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CAS 161798-01-2 manufacturers and suppliers on PharmaCompass

PharmaCompass
CAS 161798-01-2
Also known as:
Molecular Formula
C14H13NO4S
Molecular Weight
291.32  g/mol
InChI Key
UIJOKDCOTANGQI-LCYFTJDESA-N

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 Weight 291.32 g/mol
Molecular Formula C14H13NO4S
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass291.05652907 g/mol
Monoisotopic Mass291.05652907 g/mol
Topological Polar Surface Area97.8 A^2
Heavy Atom Count20
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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