3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

C18H13ClN4O2S3 — CID 112773119

About 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 112773119) has the molecular formula C18H13ClN4O2S3 and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 112773119
• Molecular Formula: C18H13ClN4O2S3
• Molecular Weight: 448.98 g/mol
• Exact Mass: 447.99
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCc2cccs2)s1
• InChI: InChI=1S/C18H13ClN4O2S3/c1-10-14(15(23-25-10)12-6-2-3-7-13(12)19)16(24)20-17-21-22-18(28-17)27-9-11-5-4-8-26-11/h2-8H,9H2,1H3,(H,20,21,24)
• InChIKey: DITMOYCLIHYILX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (CID 112773119) is 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCc2cccs2)s1.

What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is DITMOYCLIHYILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S3/c1-10-14(15(23-25-10)12-6-2-3-7-13(12)19)16(24)20-17-21-22-18(28-17)27-9-11-5-4-8-26-11/h2-8H,9H2,1H3,(H,20,21,24).

What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 448.98 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 112773119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).