2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C18H17ClN6O2S2 — CID 126348116

About 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126348116) has the molecular formula C18H17ClN6O2S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126348116
• Molecular Formula: C18H17ClN6O2S2
• Molecular Weight: 448.96 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H17ClN6O2S2/c1-2-8-25-14(10-21-16(27)12-5-3-4-6-13(12)19)23-24-18(25)29-11-15(26)22-17-20-7-9-28-17/h2-7,9H,1,8,10-11H2,(H,21,27)(H,20,22,26)
• InChIKey: BRWTUQRZTRTTCA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.96
LogP ≤ 5	3.23
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 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126348116) is 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1.

What is the InChIKey of 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is BRWTUQRZTRTTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S2/c1-2-8-25-14(10-21-16(27)12-5-3-4-6-13(12)19)23-24-18(25)29-11-15(26)22-17-20-7-9-28-17/h2-7,9H,1,8,10-11H2,(H,21,27)(H,20,22,26).

What are the key properties of 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 448.96 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126348116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).