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

C21H14N2O4S — CID 27991271

IUPAC(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)Cc2ccccc21
InChIInChI=1S/C21H14N2O4S/c24-19(18-9-12-5-1-3-7-14(12)20(25)27-18)23-21-22-15(11-28-21)17-10-13-6-2-4-8-16(13)26-17/h1-8,10-11,18H,9H2,(H,22,23,24)/t18-/m0/s1
InChIKeyRCRBNYIKZWLXTH-SFHVURJKSA-N
MW390.42 g/mol
LogP4.28
Rot. Bonds3

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

(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 27991271) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID27991271
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)Cc2ccccc21
InChIInChI=1S/C21H14N2O4S/c24-19(18-9-12-5-1-3-7-14(12)20(25)27-18)23-21-22-15(11-28-21)17-10-13-6-2-4-8-16(13)26-17/h1-8,10-11,18H,9H2,(H,22,23,24)/t18-/m0/s1
InChIKeyRCRBNYIKZWLXTH-SFHVURJKSA-N
XLogP4.28
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 51970229
(3S)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30094809
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-benzoylbenzamide
CID 2322213
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702482
(2R)-N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690824
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60528485
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 112798163

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 27991271) is (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)Cc2ccccc21.
What is the InChIKey of (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RCRBNYIKZWLXTH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-19(18-9-12-5-1-3-7-14(12)20(25)27-18)23-21-22-15(11-28-21)17-10-13-6-2-4-8-16(13)26-17/h1-8,10-11,18H,9H2,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 27991271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).