2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C19H10BrFN2O4S — CID 58191525

IUPAC2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C19H10BrFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h1-8H,(H,22,24)(H,25,26)
InChIKeyZYYPYPROUVZZPE-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.41
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191525) has the molecular formula C19H10BrFN2O4S and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191525
Molecular FormulaC19H10BrFN2O4S
Molecular Weight461.27 g/mol
Exact Mass459.95
IUPAC Name2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C19H10BrFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h1-8H,(H,22,24)(H,25,26)
InChIKeyZYYPYPROUVZZPE-UHFFFAOYSA-N
XLogP5.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191525) is 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is ZYYPYPROUVZZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrFN2O4S/c20-10-6-4-9(5-7-10)16-14(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-11(21)15(12)27-18/h1-8H,(H,22,24)(H,25,26).
What are the key properties of 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 461.27 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).