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

C18H16ClN3O3S3 — CID 3948238

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3948238) has the molecular formula C18H16ClN3O3S3 and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 3948238
• Molecular Formula: C18H16ClN3O3S3
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.00
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1OC
• InChI: InChI=1S/C18H16ClN3O3S3/c1-24-14-8-5-12(9-15(14)25-2)20-16(23)10-27-17-21-22(18(26)28-17)13-6-3-11(19)4-7-13/h3-9H,10H2,1-2H3,(H,20,23)
• InChIKey: IZFOICSTWKTUML-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 3948238) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1OC.

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

The InChIKey is IZFOICSTWKTUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S3/c1-24-14-8-5-12(9-15(14)25-2)20-16(23)10-27-17-21-22(18(26)28-17)13-6-3-11(19)4-7-13/h3-9H,10H2,1-2H3,(H,20,23).

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 454.00 g/mol, XLogP of 5.06, 7 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3948238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).