2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C18H16ClN5O2S3 — CID 16947459

About 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947459) has the molecular formula C18H16ClN5O2S3 and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• PubChem CID: 16947459
• Molecular Formula: C18H16ClN5O2S3
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.02
• IUPAC Name: 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• SMILES: CCSc1nnc(NC(=O)C2CCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)s1
• InChI: InChI=1S/C18H16ClN5O2S3/c1-2-27-18-24-23-17(29-18)22-15(26)11-7-8-12-13(11)20-16(28-12)21-14(25)9-3-5-10(19)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,20,21,25)(H,22,23,26)
• InChIKey: KFUPRWYKJOBLKV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The IUPAC name of 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947459) is 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is CCSc1nnc(NC(=O)C2CCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)s1.

What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The InChIKey is KFUPRWYKJOBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S3/c1-2-27-18-24-23-17(29-18)22-15(26)11-7-8-12-13(11)20-16(28-12)21-14(25)9-3-5-10(19)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,20,21,25)(H,22,23,26).

What are the key properties of 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).