N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C24H23N5O2S2 — CID 31275750

About N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 31275750) has the molecular formula C24H23N5O2S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• PubChem CID: 31275750
• Molecular Formula: C24H23N5O2S2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C24H23N5O2S2/c1-4-14-28-22(20-12-8-9-13-21(20)31-3)26-27-24(28)33-16-18-15-32-23(25-18)29(17(2)30)19-10-6-5-7-11-19/h4-13,15H,1,14,16H2,2-3H3
• InChIKey: BDCSVQPRRWHCTC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
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-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The IUPAC name of N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 31275750) is N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

What is the SMILES notation for N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The canonical SMILES for N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1-c1ccccc1OC.

What is the InChIKey of N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The InChIKey is BDCSVQPRRWHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S2/c1-4-14-28-22(20-12-8-9-13-21(20)31-3)26-27-24(28)33-16-18-15-32-23(25-18)29(17(2)30)19-10-6-5-7-11-19/h4-13,15H,1,14,16H2,2-3H3.

What are the key properties of N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 477.62 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 31275750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).