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

C17H12Cl3N3OS3 — CID 3945196

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

N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3945196) has the molecular formula C17H12Cl3N3OS3 and a molecular weight of 476.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3945196
• Molecular Formula: C17H12Cl3N3OS3
• Molecular Weight: 476.86 g/mol
• Exact Mass: 474.92
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1
• InChI: InChI=1S/C17H12Cl3N3OS3/c1-9-2-3-10(18)6-14(9)21-15(24)8-26-16-22-23(17(25)27-16)11-4-5-12(19)13(20)7-11/h2-7H,8H2,1H3,(H,21,24)
• InChIKey: PWBHTEHVRZDJEJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.86
LogP ≤ 5	6.66
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 N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3945196) is N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1.

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

The InChIKey is PWBHTEHVRZDJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3OS3/c1-9-2-3-10(18)6-14(9)21-15(24)8-26-16-22-23(17(25)27-16)11-4-5-12(19)13(20)7-11/h2-7H,8H2,1H3,(H,21,24).

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

N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 476.86 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3945196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).