4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid

C19H9BrF2N2O4S — CID 58191522

About 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid

4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191522) has the molecular formula C19H9BrF2N2O4S and a molecular weight of 479.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
• PubChem CID: 58191522
• Molecular Formula: C19H9BrF2N2O4S
• Molecular Weight: 479.26 g/mol
• Exact Mass: 477.94
• IUPAC Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
• SMILES: O=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1
• InChI: InChI=1S/C19H9BrF2N2O4S/c20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h1-7H,(H,23,25)(H,26,27)
• InChIKey: WNNISTDZUIJWON-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.26
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid (CID 58191522) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.

What is the InChIKey of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?

The InChIKey is WNNISTDZUIJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrF2N2O4S/c20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h1-7H,(H,23,25)(H,26,27).

What are the key properties of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?

4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 479.26 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).