5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide

C21H15Br2ClN6O2S2 — CID 4122171

About 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide

5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide (PubChem CID 4122171) has the molecular formula C21H15Br2ClN6O2S2 and a molecular weight of 642.79 g/mol. Its IUPAC name is 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
• PubChem CID: 4122171
• Molecular Formula: C21H15Br2ClN6O2S2
• Molecular Weight: 642.79 g/mol
• Exact Mass: 639.88
• IUPAC Name: 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2cc(Br)ccc2Cl)n1-c1ccc(Br)cc1)Nc1nccs1
• InChI: InChI=1S/C21H15Br2ClN6O2S2/c22-12-1-4-14(5-2-12)30-17(10-26-19(32)15-9-13(23)3-6-16(15)24)28-29-21(30)34-11-18(31)27-20-25-7-8-33-20/h1-9H,10-11H2,(H,26,32)(H,25,27,31)
• InChIKey: ZBZWOJDBUGSKGA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?

The IUPAC name of 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide (CID 4122171) is 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide.

What is the SMILES notation for 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?

The canonical SMILES for 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide is O=C(CSc1nnc(CNC(=O)c2cc(Br)ccc2Cl)n1-c1ccc(Br)cc1)Nc1nccs1.

What is the InChIKey of 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?

The InChIKey is ZBZWOJDBUGSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2ClN6O2S2/c22-12-1-4-14(5-2-12)30-17(10-26-19(32)15-9-13(23)3-6-16(15)24)28-29-21(30)34-11-18(31)27-20-25-7-8-33-20/h1-9H,10-11H2,(H,26,32)(H,25,27,31).

What are the key properties of 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?

5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide has a molecular weight of 642.79 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 4122171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).