N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H13Cl2N5O3S3 — CID 6885856

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6885856) has the molecular formula C18H13Cl2N5O3S3 and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6885856
• Molecular Formula: C18H13Cl2N5O3S3
• Molecular Weight: 514.44 g/mol
• Exact Mass: 512.96
• IUPAC Name: N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H13Cl2N5O3S3/c19-13-4-1-11(2-5-13)9-29-17-23-24-18(31-17)30-10-16(26)22-21-8-12-3-6-14(20)15(7-12)25(27)28/h1-8H,9-10H2,(H,22,26)/b21-8+
• InChIKey: GOVDTJGFCXZKJK-ODCIPOBUSA-N
• XLogP: 5.29
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6885856) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is GOVDTJGFCXZKJK-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3S3/c19-13-4-1-11(2-5-13)9-29-17-23-24-18(31-17)30-10-16(26)22-21-8-12-3-6-14(20)15(7-12)25(27)28/h1-8H,9-10H2,(H,22,26)/b21-8+.

What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 514.44 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6885856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).