5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H12Cl2N4O3S — CID 24561813

About 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24561813) has the molecular formula C18H12Cl2N4O3S and a molecular weight of 435.29 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 24561813
• Molecular Formula: C18H12Cl2N4O3S
• Molecular Weight: 435.29 g/mol
• Exact Mass: 434.00
• IUPAC Name: 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H12Cl2N4O3S/c1-10-2-3-11(9-15(10)24(26)27)8-14(20)17-22-23-18(28-17)16(25)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H,21,25)/b14-8-
• InChIKey: VSNPDNSSBJASPG-ZSOIEALJSA-N
• XLogP: 5.40
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.29
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 24561813) is 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1[N+](=O)[O-].

What is the InChIKey of 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VSNPDNSSBJASPG-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3S/c1-10-2-3-11(9-15(10)24(26)27)8-14(20)17-22-23-18(28-17)16(25)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H,21,25)/b14-8-.

What are the key properties of 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.29 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).