(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid

C20H12ClNO4S — CID 8705472

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 8705472) has the molecular formula C20H12ClNO4S and a molecular weight of 397.84 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
• PubChem CID: 8705472
• Molecular Formula: C20H12ClNO4S
• Molecular Weight: 397.84 g/mol
• Exact Mass: 397.02
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)Sc1nc2ccccc2o1
• InChI: InChI=1S/C20H12ClNO4S/c21-13-5-3-4-12(10-13)16-9-8-14(25-16)11-18(19(23)24)27-20-22-15-6-1-2-7-17(15)26-20/h1-11H,(H,23,24)/b18-11+
• InChIKey: KRWKFIWMJLYCDX-WOJGMQOQSA-N
• XLogP: 5.96
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.84
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid (CID 8705472) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)Sc1nc2ccccc2o1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid?

The InChIKey is KRWKFIWMJLYCDX-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H12ClNO4S/c21-13-5-3-4-12(10-13)16-9-8-14(25-16)11-18(19(23)24)27-20-22-15-6-1-2-7-17(15)26-20/h1-11H,(H,23,24)/b18-11+.

What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid?

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 397.84 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 8705472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).