3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H14ClN3O4S — CID 3909497

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3909497) has the molecular formula C22H14ClN3O4S and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3909497
• Molecular Formula: C22H14ClN3O4S
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.04
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C22H14ClN3O4S/c23-16-6-4-14(5-7-16)20-10-8-18(30-20)9-11-21(27)25-22-24-19(13-31-22)15-2-1-3-17(12-15)26(28)29/h1-13H,(H,24,25,27)
• InChIKey: WBIVPIYJPLOXQI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3909497) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is WBIVPIYJPLOXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4S/c23-16-6-4-14(5-7-16)20-10-8-18(30-20)9-11-21(27)25-22-24-19(13-31-22)15-2-1-3-17(12-15)26(28)29/h1-13H,(H,24,25,27).

What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 451.89 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3909497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).