N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H24ClN5O3S2 — CID 1187764

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1187764) has the molecular formula C25H24ClN5O3S2 and a molecular weight of 542.09 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1187764
• Molecular Formula: C25H24ClN5O3S2
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.10
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H24ClN5O3S2/c1-4-10-31-23(17-8-9-20(33-2)21(13-17)34-3)29-30-25(31)35-15-22(32)28-24-27-14-19(36-24)12-16-6-5-7-18(26)11-16/h4-9,11,13-14H,1,10,12,15H2,2-3H3,(H,27,28,32)
• InChIKey: XWTCBTUBGJZVAG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.09
LogP ≤ 5	5.58
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-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1187764) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XWTCBTUBGJZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S2/c1-4-10-31-23(17-8-9-20(33-2)21(13-17)34-3)29-30-25(31)35-15-22(32)28-24-27-14-19(36-24)12-16-6-5-7-18(26)11-16/h4-9,11,13-14H,1,10,12,15H2,2-3H3,(H,27,28,32).

What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 542.09 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1187764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).