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

C16H10Cl2IN3OS3 — CID 3631766

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

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 3631766) has the molecular formula C16H10Cl2IN3OS3 and a molecular weight of 554.29 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• PubChem CID: 3631766
• Molecular Formula: C16H10Cl2IN3OS3
• Molecular Weight: 554.29 g/mol
• Exact Mass: 552.84
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• SMILES: O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)Nc1cccc(I)c1
• InChI: InChI=1S/C16H10Cl2IN3OS3/c17-12-5-4-11(7-13(12)18)22-16(24)26-15(21-22)25-8-14(23)20-10-3-1-2-9(19)6-10/h1-7H,8H2,(H,20,23)
• InChIKey: VPJZFVBZMWVDBH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.29
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(3-iodophenyl)acetamide?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 3631766) is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide is O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)Nc1cccc(I)c1.

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

The InChIKey is VPJZFVBZMWVDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2IN3OS3/c17-12-5-4-11(7-13(12)18)22-16(24)26-15(21-22)25-8-14(23)20-10-3-1-2-9(19)6-10/h1-7H,8H2,(H,20,23).

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

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 554.29 g/mol, XLogP of 6.31, 5 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-(3-iodophenyl)acetamide is sourced from PubChem (CID 3631766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).