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

C36H32ClN5O3S3 — CID 124600676

About 2-[[5-[(4-tert-butylphenoxy)methyl]-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-butylphenoxy)methyl]-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 124600676) has the molecular formula C36H32ClN5O3S3 and a molecular weight of 714.34 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-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-butylphenoxy)methyl]-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: 124600676
• Molecular Formula: C36H32ClN5O3S3
• Molecular Weight: 714.34 g/mol
• Exact Mass: 713.14
• IUPAC Name: 2-[[5-[(4-tert-butylphenoxy)methyl]-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(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Cl)cc5)sc4c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C36H32ClN5O3S3/c1-36(2,3)24-11-16-28(17-12-24)45-20-32-40-41-34(42(32)27-7-5-4-6-8-27)46-22-33(44)38-26-15-18-29-31(19-26)48-35(39-29)47-21-30(43)23-9-13-25(37)14-10-23/h4-19H,20-22H2,1-3H3,(H,38,44)
• InChIKey: QRNXCYQVFALLCM-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.34
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-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-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124600676) is 2-[[5-[(4-tert-butylphenoxy)methyl]-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-butylphenoxy)methyl]-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-butylphenoxy)methyl]-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(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Cl)cc5)sc4c3)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-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 QRNXCYQVFALLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN5O3S3/c1-36(2,3)24-11-16-28(17-12-24)45-20-32-40-41-34(42(32)27-7-5-4-6-8-27)46-22-33(44)38-26-15-18-29-31(19-26)48-35(39-29)47-21-30(43)23-9-13-25(37)14-10-23/h4-19H,20-22H2,1-3H3,(H,38,44).

What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-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-butylphenoxy)methyl]-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 714.34 g/mol, XLogP of 9.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-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 124600676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).