(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C23H13ClN4O4S — CID 170911967

About (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170911967) has the molecular formula C23H13ClN4O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170911967
• Molecular Formula: C23H13ClN4O4S
• Molecular Weight: 476.90 g/mol
• Exact Mass: 476.03
• IUPAC Name: (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C23H13ClN4O4S/c24-19-11-16(28(30)31)6-8-18(19)21-9-7-17(32-21)10-15(12-25)22(29)27-23-26-20(13-33-23)14-4-2-1-3-5-14/h1-11,13H,(H,26,27,29)/b15-10-
• InChIKey: JRFDAWYZCQVKAQ-GDNBJRDFSA-N
• XLogP: 6.18
• TPSA: 122.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.90
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170911967) is (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is JRFDAWYZCQVKAQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H13ClN4O4S/c24-19-11-16(28(30)31)6-8-18(19)21-9-7-17(32-21)10-15(12-25)22(29)27-23-26-20(13-33-23)14-4-2-1-3-5-14/h1-11,13H,(H,26,27,29)/b15-10-.

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

(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 476.90 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).