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

C20H15FN2O3S — CID 40817535

IUPAC(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)Cc2ccccc21
InChIInChI=1S/C20H15FN2O3S/c21-14-7-5-12(6-8-14)9-15-11-22-20(27-15)23-18(24)17-10-13-3-1-2-4-16(13)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24)/t17-/m0/s1
InChIKeyUDGYQFTZDCJTEG-KRWDZBQOSA-N
MW382.42 g/mol
LogP3.59
Rot. Bonds4

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

(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 40817535) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID40817535
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)Cc2ccccc21
InChIInChI=1S/C20H15FN2O3S/c21-14-7-5-12(6-8-14)9-15-11-22-20(27-15)23-18(24)17-10-13-3-1-2-4-16(13)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24)/t17-/m0/s1
InChIKeyUDGYQFTZDCJTEG-KRWDZBQOSA-N
XLogP3.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904418
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4222573
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 675301
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596203

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 40817535) is (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)Cc2ccccc21.
What is the InChIKey of (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UDGYQFTZDCJTEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-14-7-5-12(6-8-14)9-15-11-22-20(27-15)23-18(24)17-10-13-3-1-2-4-16(13)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 40817535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).