3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C21H17ClN4O3S2 — CID 3320764

About 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3320764) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 3320764
• Molecular Formula: C21H17ClN4O3S2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.04
• IUPAC Name: 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCOc1ccc2nc(NC(=S)NC(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1
• InChI: InChI=1S/C21H17ClN4O3S2/c1-3-28-12-8-9-15-16(10-12)31-21(23-15)25-20(30)24-19(27)17-11(2)29-26-18(17)13-6-4-5-7-14(13)22/h4-10H,3H2,1-2H3,(H2,23,24,25,27,30)
• InChIKey: NRDLGQHQOURBCT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 3320764) is 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is CCOc1ccc2nc(NC(=S)NC(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is NRDLGQHQOURBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-3-28-12-8-9-15-16(10-12)31-21(23-15)25-20(30)24-19(27)17-11(2)29-26-18(17)13-6-4-5-7-14(13)22/h4-10H,3H2,1-2H3,(H2,23,24,25,27,30).

What are the key properties of 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).