3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

C23H20ClN5O5S2 — CID 44956826

About 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 44956826) has the molecular formula C23H20ClN5O5S2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 44956826
• Molecular Formula: C23H20ClN5O5S2
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.06
• IUPAC Name: 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3c(-c4ccccc4Cl)noc3C)s2)c1
• InChI: InChI=1S/C23H20ClN5O5S2/c1-12-19(20(29-34-12)14-6-4-5-7-15(14)24)21(31)26-22-27-28-23(36-22)35-11-18(30)25-16-10-13(32-2)8-9-17(16)33-3/h4-10H,11H2,1-3H3,(H,25,30)(H,26,27,31)
• InChIKey: GZQILOJMXZCZLG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 44956826) is 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3c(-c4ccccc4Cl)noc3C)s2)c1.

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

The InChIKey is GZQILOJMXZCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S2/c1-12-19(20(29-34-12)14-6-4-5-7-15(14)24)21(31)26-22-27-28-23(36-22)35-11-18(30)25-16-10-13(32-2)8-9-17(16)33-3/h4-10H,11H2,1-3H3,(H,25,30)(H,26,27,31).

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

3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 44956826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).