3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C25H22Cl2N6O2S2 — CID 126360582

About 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126360582) has the molecular formula C25H22Cl2N6O2S2 and a molecular weight of 573.53 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126360582
• Molecular Formula: C25H22Cl2N6O2S2
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.06
• IUPAC Name: 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1
• InChI: InChI=1S/C25H22Cl2N6O2S2/c1-3-11-33-20(13-28-23(35)17-9-10-18(26)19(27)12-17)31-32-25(33)36-14-21(34)29-24-30-22(15(2)37-24)16-7-5-4-6-8-16/h3-10,12H,1,11,13-14H2,2H3,(H,28,35)(H,29,30,34)
• InChIKey: JKZOCSQGPRMJDG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126360582) is 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1.

What is the InChIKey of 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is JKZOCSQGPRMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2S2/c1-3-11-33-20(13-28-23(35)17-9-10-18(26)19(27)12-17)31-32-25(33)36-14-21(34)29-24-30-22(15(2)37-24)16-7-5-4-6-8-16/h3-10,12H,1,11,13-14H2,2H3,(H,28,35)(H,29,30,34).

What are the key properties of 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 573.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).