6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide

C20H12ClFN2O3S — CID 3951890

IUPAC6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12ClFN2O3S/c21-13-3-6-17-12(8-13)9-16(19(26)27-17)18(25)24-20-23-10-15(28-20)7-11-1-4-14(22)5-2-11/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeySBDWXPSYOJCZBE-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.89
Rot. Bonds4

About 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide

6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 3951890) has the molecular formula C20H12ClFN2O3S and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID3951890
Molecular FormulaC20H12ClFN2O3S
Molecular Weight414.85 g/mol
Exact Mass414.02
IUPAC Name6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12ClFN2O3S/c21-13-3-6-17-12(8-13)9-16(19(26)27-17)18(25)24-20-23-10-15(28-20)7-11-1-4-14(22)5-2-11/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeySBDWXPSYOJCZBE-UHFFFAOYSA-N
XLogP4.89
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-oxo-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 780578
2-(4-chlorophenoxy)-N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]acetamide
CID 4418495
N-{5-[(3-Chlorophenyl)methyl]-1,3-thiazol-2-YL}-2-(2-methylphenoxy)acetamide
CID 2130450
(2Z)-6-chloro-2-[(4-fluorophenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 4102510
N-{5-[(2-Fluorophenyl)methyl]-1,3-thiazol-2-YL}-1-benzoxepine-4-carboxamide
CID 16648761
6-chloro-4-hydroxy-2-oxo-N-1,3-thiazol-2-yl-2H-chromene-3-carboxamide
CID 54677845
4-(4-chlorophenoxy)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 1562024
N-[5-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 4527015
(2Z)-6-chloro-2-[(2-methylphenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 5079973
(2Z)-6-chloro-2-[(3-methylphenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 5079974
(2Z)-6-chloro-2-[(4-methylphenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 5079975
(2Z)-6-chloro-2-[(4-methoxyphenyl)imino]-N-(1,3-thiazol-2-yl)-2H-chromene-3-carboxamide
CID 5079977

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (CID 3951890) is 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is SBDWXPSYOJCZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S/c21-13-3-6-17-12(8-13)9-16(19(26)27-17)18(25)24-20-23-10-15(28-20)7-11-1-4-14(22)5-2-11/h1-6,8-10H,7H2,(H,23,24,25).
What are the key properties of 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3951890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).