(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide

C21H18N2O3S — CID 25477860

IUPAC(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-7-9-14(10-8-13)17-12-27-20(22-17)23-19(25)21(2)11-15-5-3-4-6-16(15)18(24)26-21/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t21-/m0/s1
InChIKeyQAEYFWPGMBDIST-NRFANRHFSA-N
MW378.45 g/mol
LogP4.23
Rot. Bonds3

About (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide

(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 25477860) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID25477860
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-7-9-14(10-8-13)17-12-27-20(22-17)23-19(25)21(2)11-15-5-3-4-6-16(15)18(24)26-21/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t21-/m0/s1
InChIKeyQAEYFWPGMBDIST-NRFANRHFSA-N
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42916668
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55382337
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836827
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
15-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596040
3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 86921779
(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 2528245
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98139186
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide (CID 25477860) is (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide is Cc1ccc(-c2csc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)n2)cc1.
What is the InChIKey of (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is QAEYFWPGMBDIST-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-7-9-14(10-8-13)17-12-27-20(22-17)23-19(25)21(2)11-15-5-3-4-6-16(15)18(24)26-21/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t21-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 25477860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).