2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

C16H10ClFN4O3S3 — CID 4046376

About 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 4046376) has the molecular formula C16H10ClFN4O3S3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• PubChem CID: 4046376
• Molecular Formula: C16H10ClFN4O3S3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 455.96
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccc(F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H10ClFN4O3S3/c17-9-1-4-11(5-2-9)21-16(26)28-15(20-21)27-8-14(23)19-12-6-3-10(18)7-13(12)22(24)25/h1-7H,8H2,(H,19,23)
• InChIKey: MDPSAEXCIHQQOJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (CID 4046376) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccc(F)cc1[N+](=O)[O-].

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

The InChIKey is MDPSAEXCIHQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O3S3/c17-9-1-4-11(5-2-9)21-16(26)28-15(20-21)27-8-14(23)19-12-6-3-10(18)7-13(12)22(24)25/h1-7H,8H2,(H,19,23).

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 456.93 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 4046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).