2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C19H12Cl3N3O4S — CID 126218733

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126218733) has the molecular formula C19H12Cl3N3O4S and a molecular weight of 484.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 126218733
• Molecular Formula: C19H12Cl3N3O4S
• Molecular Weight: 484.75 g/mol
• Exact Mass: 482.96
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: O=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1
• InChI: InChI=1S/C19H12Cl3N3O4S/c20-11-1-4-13(5-2-11)30-10-19(26)24-23-9-12-3-6-18(29-12)14-7-17(25(27)28)16(22)8-15(14)21/h1-9H,10H2,(H,24,26)/b23-9-
• InChIKey: QNWFMFLRMKDHDF-AQHIEDMUSA-N
• XLogP: 6.06
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126218733) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is QNWFMFLRMKDHDF-AQHIEDMUSA-N. The full InChI is InChI=1S/C19H12Cl3N3O4S/c20-11-1-4-13(5-2-11)30-10-19(26)24-23-9-12-3-6-18(29-12)14-7-17(25(27)28)16(22)8-15(14)21/h1-9H,10H2,(H,24,26)/b23-9-.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 484.75 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126218733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).