(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H18N2O4S — CID 8569800

IUPAC(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2C)cc1
InChIInChI=1S/C21H18N2O4S/c1-12-18(13-7-9-15(26-2)10-8-13)22-21(28-12)23-19(24)17-11-14-5-3-4-6-16(14)20(25)27-17/h3-10,17H,11H2,1-2H3,(H,22,23,24)/t17-/m0/s1
InChIKeyCGFCWHNDPWMEBB-KRWDZBQOSA-N
MW394.45 g/mol
LogP3.85
Rot. Bonds4

About (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 8569800) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID8569800
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2C)cc1
InChIInChI=1S/C21H18N2O4S/c1-12-18(13-7-9-15(26-2)10-8-13)22-21(28-12)23-19(24)17-11-14-5-3-4-6-16(14)20(25)27-17/h3-10,17H,11H2,1-2H3,(H,22,23,24)/t17-/m0/s1
InChIKeyCGFCWHNDPWMEBB-KRWDZBQOSA-N
XLogP3.85
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 40620885
(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9119707
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8571688
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 2640794
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 32939841
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 3260995
1-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119677238
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 4615365
(1R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 8780972
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 8569800) is (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccc(-c2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2C)cc1.
What is the InChIKey of (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is CGFCWHNDPWMEBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-12-18(13-7-9-15(26-2)10-8-13)22-21(28-12)23-19(24)17-11-14-5-3-4-6-16(14)20(25)27-17/h3-10,17H,11H2,1-2H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 8569800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).