2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C18H15Cl2N3OS3 — CID 4667128

About 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4667128) has the molecular formula C18H15Cl2N3OS3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 4667128
• Molecular Formula: C18H15Cl2N3OS3
• Molecular Weight: 456.45 g/mol
• Exact Mass: 454.98
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: Cc1ccc(CNC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1
• InChI: InChI=1S/C18H15Cl2N3OS3/c1-11-2-4-12(5-3-11)9-21-16(24)10-26-17-22-23(18(25)27-17)13-6-7-14(19)15(20)8-13/h2-8H,9-10H2,1H3,(H,21,24)
• InChIKey: FDMWPOWNTRMGDC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 4667128) is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1.

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

The InChIKey is FDMWPOWNTRMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3OS3/c1-11-2-4-12(5-3-11)9-21-16(24)10-26-17-22-23(18(25)27-17)13-6-7-14(19)15(20)8-13/h2-8H,9-10H2,1H3,(H,21,24).

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

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 456.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4667128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).