N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N5O3S3 — CID 23407790

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23407790) has the molecular formula C23H23N5O3S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 23407790
• Molecular Formula: C23H23N5O3S3
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.10
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccc(C)cc2s1
• InChI: InChI=1S/C23H23N5O3S3/c1-4-11-28-20(14-34(30,31)17-8-5-15(2)6-9-17)26-27-23(28)32-13-21(29)25-22-24-18-10-7-16(3)12-19(18)33-22/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,25,29)
• InChIKey: KCKAHRAYLHIICD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23407790) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccc(C)cc2s1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KCKAHRAYLHIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S3/c1-4-11-28-20(14-34(30,31)17-8-5-15(2)6-9-17)26-27-23(28)32-13-21(29)25-22-24-18-10-7-16(3)12-19(18)33-22/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,25,29).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).