2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C32H25ClN6O3S3 — CID 124598348

About 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124598348) has the molecular formula C32H25ClN6O3S3 and a molecular weight of 673.25 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 124598348
• Molecular Formula: C32H25ClN6O3S3
• Molecular Weight: 673.25 g/mol
• Exact Mass: 672.08
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3)cc2s1
• InChI: InChI=1S/C32H25ClN6O3S3/c1-42-26-14-8-7-13-24(26)35-29(41)19-44-32-36-25-16-15-20(17-27(25)45-32)34-28(40)18-43-31-38-37-30(22-11-5-6-12-23(22)33)39(31)21-9-3-2-4-10-21/h2-17H,18-19H2,1H3,(H,34,40)(H,35,41)
• InChIKey: ADFZGXKETBGJNR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.25
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124598348) is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3)cc2s1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is ADFZGXKETBGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O3S3/c1-42-26-14-8-7-13-24(26)35-29(41)19-44-32-36-25-16-15-20(17-27(25)45-32)34-28(40)18-43-31-38-37-30(22-11-5-6-12-23(22)33)39(31)21-9-3-2-4-10-21/h2-17H,18-19H2,1H3,(H,34,40)(H,35,41).

What are the key properties of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 673.25 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124598348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).