N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide

C20H14ClFN2O3S — CID 4904418

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)Cc2cc(F)ccc21
InChIInChI=1S/C20H14ClFN2O3S/c21-13-3-1-11(2-4-13)7-15-10-23-20(28-15)24-18(25)17-9-12-8-14(22)5-6-16(12)19(26)27-17/h1-6,8,10,17H,7,9H2,(H,23,24,25)
InChIKeyVHXRWOMSPDSRNA-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.25
Rot. Bonds4

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4904418) has the molecular formula C20H14ClFN2O3S and a molecular weight of 416.86 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4904418
Molecular FormulaC20H14ClFN2O3S
Molecular Weight416.86 g/mol
Exact Mass416.04
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)Cc2cc(F)ccc21
InChIInChI=1S/C20H14ClFN2O3S/c21-13-3-1-11(2-4-13)7-15-10-23-20(28-15)24-18(25)17-9-12-8-14(22)5-6-16(12)19(26)27-17/h1-6,8,10,17H,7,9H2,(H,23,24,25)
InChIKeyVHXRWOMSPDSRNA-UHFFFAOYSA-N
XLogP4.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40817535
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
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-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4222573
4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 55384945
6-fluoro-N-(4-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906421

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4904418) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)Cc2cc(F)ccc21.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VHXRWOMSPDSRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S/c21-13-3-1-11(2-4-13)7-15-10-23-20(28-15)24-18(25)17-9-12-8-14(22)5-6-16(12)19(26)27-17/h1-6,8,10,17H,7,9H2,(H,23,24,25).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 416.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4904418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).