CAS 161797-99-5

1 2D Structure

CAS 161797-99-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,14H,3H2,1-2H3

2.1.3 InChI Key

VBAMDWNNTNVLAV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₃S
Molecular Weight	263.31 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	263.06161445 g/mol
Monoisotopic Mass	263.06161445 g/mol
Topological Polar Surface Area	80.7 A^2
Heavy Atom Count	18
Formal Charge	0
Complexity	508
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

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