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

C20H15FN2O4S — CID 27993272

IUPAC(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1F
InChIInChI=1S/C20H15FN2O4S/c1-26-16-7-6-12(8-14(16)21)15-10-28-20(22-15)23-18(24)17-9-11-4-2-3-5-13(11)19(25)27-17/h2-8,10,17H,9H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyINBYCOIWAQWULC-KRWDZBQOSA-N
MW398.42 g/mol
LogP3.68
Rot. Bonds4

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

(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 27993272) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID27993272
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Name(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1F
InChIInChI=1S/C20H15FN2O4S/c1-26-16-7-6-12(8-14(16)21)15-10-28-20(22-15)23-18(24)17-9-11-4-2-3-5-13(11)19(25)27-17/h2-8,10,17H,9H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyINBYCOIWAQWULC-KRWDZBQOSA-N
XLogP3.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230019
(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)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 51970229
(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27991271
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048
3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119690539
1-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119271809
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
(3S,7aS)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 39964940
1-(2,4-difluorophenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 46404189
(3S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569800
3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119690541

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 27993272) is (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1F.
What is the InChIKey of (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is INBYCOIWAQWULC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c1-26-16-7-6-12(8-14(16)21)15-10-28-20(22-15)23-18(24)17-9-11-4-2-3-5-13(11)19(25)27-17/h2-8,10,17H,9H2,1H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 27993272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).