2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C35H30ClN5O2S3 — CID 124600673

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124600673) has the molecular formula C35H30ClN5O2S3 and a molecular weight of 684.31 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 124600673
• Molecular Formula: C35H30ClN5O2S3
• Molecular Weight: 684.31 g/mol
• Exact Mass: 683.13
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Cl)cc5)sc4c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C35H30ClN5O2S3/c1-35(2,3)24-13-9-23(10-14-24)32-39-40-33(41(32)27-7-5-4-6-8-27)44-21-31(43)37-26-17-18-28-30(19-26)46-34(38-28)45-20-29(42)22-11-15-25(36)16-12-22/h4-19H,20-21H2,1-3H3,(H,37,43)
• InChIKey: SPWODEXCODMGJN-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.31
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124600673) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Cl)cc5)sc4c3)n2-c2ccccc2)cc1.

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

The InChIKey is SPWODEXCODMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN5O2S3/c1-35(2,3)24-13-9-23(10-14-24)32-39-40-33(41(32)27-7-5-4-6-8-27)44-21-31(43)37-26-17-18-28-30(19-26)46-34(38-28)45-20-29(42)22-11-15-25(36)16-12-22/h4-19H,20-21H2,1-3H3,(H,37,43).

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 684.31 g/mol, XLogP of 9.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124600673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).