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

C20H12ClFN2O3S — CID 4312248

IUPAC6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2F)s1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12ClFN2O3S/c21-13-5-6-17-12(7-13)9-15(19(26)27-17)18(25)24-20-23-10-14(28-20)8-11-3-1-2-4-16(11)22/h1-7,9-10H,8H2,(H,23,24,25)
InChIKeyYGMUCNDPHCEXFN-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.89
Rot. Bonds4

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

6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 4312248) has the molecular formula C20H12ClFN2O3S and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID4312248
Molecular FormulaC20H12ClFN2O3S
Molecular Weight414.85 g/mol
Exact Mass414.02
IUPAC Name6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2F)s1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12ClFN2O3S/c21-13-5-6-17-12(7-13)9-15(19(26)27-17)18(25)24-20-23-10-14(28-20)8-11-3-1-2-4-16(11)22/h1-7,9-10H,8H2,(H,23,24,25)
InChIKeyYGMUCNDPHCEXFN-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-N-[5-[ethoxy(hydroxy)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 155176302
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6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
6-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 17096222
N-(6-chloro-2-oxochromen-3-yl)-2-fluorobenzamide
CID 4276970
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylmethoxybenzamide
CID 5139165
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
5-acetamido-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 60567350
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286796
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 24628775
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (CID 4312248) is 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is O=C(Nc1ncc(Cc2ccccc2F)s1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is YGMUCNDPHCEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S/c21-13-5-6-17-12(7-13)9-15(19(26)27-17)18(25)24-20-23-10-14(28-20)8-11-3-1-2-4-16(11)22/h1-7,9-10H,8H2,(H,23,24,25).
What are the key properties of 6-chloro-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
6-chloro-N-[5-[(2-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-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4312248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).