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

C34H28BrN5O3S3 — CID 124600450

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

N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 124600450) has the molecular formula C34H28BrN5O3S3 and a molecular weight of 730.74 g/mol. Its IUPAC name is N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 124600450
• Molecular Formula: C34H28BrN5O3S3
• Molecular Weight: 730.74 g/mol
• Exact Mass: 729.05
• IUPAC Name: N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Br)cc5)sc4c3)n2-c2ccccc2)cc1C
• InChI: InChI=1S/C34H28BrN5O3S3/c1-21-8-14-27(16-22(21)2)43-18-31-38-39-33(40(31)26-6-4-3-5-7-26)44-20-32(42)36-25-13-15-28-30(17-25)46-34(37-28)45-19-29(41)23-9-11-24(35)12-10-23/h3-17H,18-20H2,1-2H3,(H,36,42)
• InChIKey: YVLQJKKVTDDRTE-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 124600450) is N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Br)cc5)sc4c3)n2-c2ccccc2)cc1C.

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

The InChIKey is YVLQJKKVTDDRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN5O3S3/c1-21-8-14-27(16-22(21)2)43-18-31-38-39-33(40(31)26-6-4-3-5-7-26)44-20-32(42)36-25-13-15-28-30(17-25)46-34(37-28)45-19-29(41)23-9-11-24(35)12-10-23/h3-17H,18-20H2,1-2H3,(H,36,42).

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

N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 730.74 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 124600450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).