N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H18BrCl2N5OS3 — CID 3931754

About N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3931754) has the molecular formula C25H18BrCl2N5OS3 and a molecular weight of 651.46 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3931754
• Molecular Formula: C25H18BrCl2N5OS3
• Molecular Weight: 651.46 g/mol
• Exact Mass: 648.92
• IUPAC Name: N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H18BrCl2N5OS3/c1-33-23(18-8-6-16(27)10-19(18)28)31-32-24(33)35-13-22(34)29-17-7-9-20-21(11-17)37-25(30-20)36-12-14-2-4-15(26)5-3-14/h2-11H,12-13H2,1H3,(H,29,34)
• InChIKey: KGIWOPUHPXHSCN-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.46
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3931754) is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KGIWOPUHPXHSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2N5OS3/c1-33-23(18-8-6-16(27)10-19(18)28)31-32-24(33)35-13-22(34)29-17-7-9-20-21(11-17)37-25(30-20)36-12-14-2-4-15(26)5-3-14/h2-11H,12-13H2,1H3,(H,29,34).

What are the key properties of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 651.46 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3931754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).