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

C26H22N6OS2 — CID 1213858

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1213858) has the molecular formula C26H22N6OS2 and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 1213858
• Molecular Formula: C26H22N6OS2
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.13
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C26H22N6OS2/c1-3-14-32-24(18-10-12-27-13-11-18)30-31-26(32)34-16-23(33)28-20-7-5-19(6-8-20)25-29-21-9-4-17(2)15-22(21)35-25/h3-13,15H,1,14,16H2,2H3,(H,28,33)
• InChIKey: ZLBHFZQVKBEODZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1213858) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1.

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

The InChIKey is ZLBHFZQVKBEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS2/c1-3-14-32-24(18-10-12-27-13-11-18)30-31-26(32)34-16-23(33)28-20-7-5-19(6-8-20)25-29-21-9-4-17(2)15-22(21)35-25/h3-13,15H,1,14,16H2,2H3,(H,28,33).

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 498.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1213858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).