N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C25H21N5OS2 — CID 42118305

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 42118305) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 42118305
• Molecular Formula: C25H21N5OS2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.12
• IUPAC Name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1
• InChI: InChI=1S/C25H21N5OS2/c1-16-5-4-6-18(13-16)24-28-29-25(32)30(24)15-22(31)26-19-11-9-17(10-12-19)14-23-27-20-7-2-3-8-21(20)33-23/h2-13H,14-15H2,1H3,(H,26,31)(H,29,32)
• InChIKey: GIYCGTZQJPFPHM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 42118305) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is GIYCGTZQJPFPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c1-16-5-4-6-18(13-16)24-28-29-25(32)30(24)15-22(31)26-19-11-9-17(10-12-19)14-23-27-20-7-2-3-8-21(20)33-23/h2-13H,14-15H2,1H3,(H,26,31)(H,29,32).

What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 42118305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).