2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C19H10ClFN2O4S — CID 58191477

IUPAC2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2o1
InChIInChI=1S/C19H10ClFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)12(8-28-16)22-17(24)18-23-15-11(21)2-1-3-13(15)27-18/h1-8H,(H,22,24)(H,25,26)
InChIKeyFHHGHNXNBCOMJR-UHFFFAOYSA-N
MW416.82 g/mol
LogP5.30
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191477) has the molecular formula C19H10ClFN2O4S and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191477
Molecular FormulaC19H10ClFN2O4S
Molecular Weight416.82 g/mol
Exact Mass416.00
IUPAC Name2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2o1
InChIInChI=1S/C19H10ClFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)12(8-28-16)22-17(24)18-23-15-11(21)2-1-3-13(15)27-18/h1-8H,(H,22,24)(H,25,26)
InChIKeyFHHGHNXNBCOMJR-UHFFFAOYSA-N
XLogP5.30
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.82
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]thiophene-2-carboxamide
CID 1362071
N-[2-(1,3-benzoxazol-2-yl)phenyl]-5-chlorothiophene-2-carboxamide
CID 3299477
N-(3-(benzo[d]oxazol-2-yl)phenyl)-2-(5-chlorothiophen-2-yl)acetamide
CID 41340492
4-(1,3-Benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 51035123
2-(1,3-Benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
CID 53380211
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid
CID 58191111
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid
CID 58191156
2-(2,3-Difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191159
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid
CID 58191189
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58191199
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58191205
4-[2-(1,3-Benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid
CID 58191227

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191477) is 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2o1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is FHHGHNXNBCOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)12(8-28-16)22-17(24)18-23-15-11(21)2-1-3-13(15)27-18/h1-8H,(H,22,24)(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 416.82 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).