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

C18H20ClN3OS3 — CID 2424339

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 2424339) has the molecular formula C18H20ClN3OS3 and a molecular weight of 426.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• PubChem CID: 2424339
• Molecular Formula: C18H20ClN3OS3
• Molecular Weight: 426.03 g/mol
• Exact Mass: 425.05
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• SMILES: O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H20ClN3OS3/c19-14-6-8-15(9-7-14)22-18(24)26-17(21-22)25-12-16(23)20-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,20,23)
• InChIKey: MLCNHCIQKIMGFF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 2424339) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCCC1=CCCCC1.

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

The InChIKey is MLCNHCIQKIMGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS3/c19-14-6-8-15(9-7-14)22-18(24)26-17(21-22)25-12-16(23)20-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,20,23).

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 426.03 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 2424339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).