2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide

C13H12ClFN4O2S3 — CID 55421372

About 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide (PubChem CID 55421372) has the molecular formula C13H12ClFN4O2S3 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
• PubChem CID: 55421372
• Molecular Formula: C13H12ClFN4O2S3
• Molecular Weight: 406.92 g/mol
• Exact Mass: 405.98
• IUPAC Name: 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
• SMILES: CC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C13H12ClFN4O2S3/c1-6(11(21)17-9-3-2-7(14)4-8(9)15)23-13-19-18-12(24-13)22-5-10(16)20/h2-4,6H,5H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: ALXRFWMREUZDJV-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide?

The IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide (CID 55421372) is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide.

What is the SMILES notation for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide?

The canonical SMILES for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide is CC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(Cl)cc1F.

What is the InChIKey of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide?

The InChIKey is ALXRFWMREUZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2S3/c1-6(11(21)17-9-3-2-7(14)4-8(9)15)23-13-19-18-12(24-13)22-5-10(16)20/h2-4,6H,5H2,1H3,(H2,16,20)(H,17,21).

What are the key properties of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide?

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide has a molecular weight of 406.92 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 55421372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).