2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane

C23H21ClF2N2O4S — CID 143954464

About 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane

2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane (PubChem CID 143954464) has the molecular formula C23H21ClF2N2O4S and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane
• PubChem CID: 143954464
• Molecular Formula: C23H21ClF2N2O4S
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.09
• IUPAC Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane
• SMILES: CC.CCl.O=C(Nc1scc(Cc2cc(F)ccc2F)c1C(=O)O)c1nc2ccccc2o1
• InChI: InChI=1S/C20H12F2N2O4S.C2H6.CH3Cl/c21-12-5-6-13(22)10(8-12)7-11-9-29-19(16(11)20(26)27)24-17(25)18-23-14-3-1-2-4-15(14)28-18;2*1-2/h1-6,8-9H,7H2,(H,24,25)(H,26,27);1-2H3;1H3
• InChIKey: RKEHTYNBROHVFV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane?

The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane (CID 143954464) is 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane.

What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane?

The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane is CC.CCl.O=C(Nc1scc(Cc2cc(F)ccc2F)c1C(=O)O)c1nc2ccccc2o1.

What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane?

The InChIKey is RKEHTYNBROHVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O4S.C2H6.CH3Cl/c21-12-5-6-13(22)10(8-12)7-11-9-29-19(16(11)20(26)27)24-17(25)18-23-14-3-1-2-4-15(14)28-18;2*1-2/h1-6,8-9H,7H2,(H,24,25)(H,26,27);1-2H3;1H3.

What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane?

2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane has a molecular weight of 494.95 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane is sourced from PubChem (CID 143954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).