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

C16H14ClN5OS3 — CID 29377542

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 29377542) has the molecular formula C16H14ClN5OS3 and a molecular weight of 423.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
• PubChem CID: 29377542
• Molecular Formula: C16H14ClN5OS3
• Molecular Weight: 423.98 g/mol
• Exact Mass: 423.00
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
• SMILES: N#CCCN(CCC#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
• InChI: InChI=1S/C16H14ClN5OS3/c17-12-3-5-13(6-4-12)22-16(24)26-15(20-22)25-11-14(23)21(9-1-7-18)10-2-8-19/h3-6H,1-2,9-11H2
• InChIKey: LAJBWFGZFSJWLE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 85.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.98
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
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,N-bis(2-cyanoethyl)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (CID 29377542) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1.

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

The InChIKey is LAJBWFGZFSJWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS3/c17-12-3-5-13(6-4-12)22-16(24)26-15(20-22)25-11-14(23)21(9-1-7-18)10-2-8-19/h3-6H,1-2,9-11H2.

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 423.98 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 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,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 29377542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).