(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

C21H13ClN4O4S2 — CID 23098409

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 23098409) has the molecular formula C21H13ClN4O4S2 and a molecular weight of 484.95 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 23098409
• Molecular Formula: C21H13ClN4O4S2
• Molecular Weight: 484.95 g/mol
• Exact Mass: 484.01
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C21H13ClN4O4S2/c22-13-3-1-12(2-4-13)17-9-6-15(30-17)7-10-19(27)24-20(31)25-21-23-16-8-5-14(26(28)29)11-18(16)32-21/h1-11H,(H2,23,24,25,27,31)/b10-7+
• InChIKey: ZSKCLFZVTLCCIO-JXMROGBWSA-N
• XLogP: 5.64
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (CID 23098409) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The InChIKey is ZSKCLFZVTLCCIO-JXMROGBWSA-N. The full InChI is InChI=1S/C21H13ClN4O4S2/c22-13-3-1-12(2-4-13)17-9-6-15(30-17)7-10-19(27)24-20(31)25-21-23-16-8-5-14(26(28)29)11-18(16)32-21/h1-11H,(H2,23,24,25,27,31)/b10-7+.

What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 484.95 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 23098409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).