2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide

C21H19ClN4O2S3 — CID 3753658

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide (PubChem CID 3753658) has the molecular formula C21H19ClN4O2S3 and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
• PubChem CID: 3753658
• Molecular Formula: C21H19ClN4O2S3
• Molecular Weight: 491.06 g/mol
• Exact Mass: 490.04
• IUPAC Name: 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
• SMILES: COc1ccccc1C=CC=NNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H19ClN4O2S3/c1-28-18-7-3-2-5-16(18)6-4-12-23-24-19(27)14-30-21-26-25-20(31-21)29-13-15-8-10-17(22)11-9-15/h2-12H,13-14H2,1H3,(H,24,27)
• InChIKey: GYAGVHVOBVRJHP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide (CID 3753658) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide.

What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide?

The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide is COc1ccccc1C=CC=NNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide?

The InChIKey is GYAGVHVOBVRJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S3/c1-28-18-7-3-2-5-16(18)6-4-12-23-24-19(27)14-30-21-26-25-20(31-21)29-13-15-8-10-17(22)11-9-15/h2-12H,13-14H2,1H3,(H,24,27).

What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide?

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide has a molecular weight of 491.06 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 3753658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).