N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

C29H29N7O6S3 — CID 56728365

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 56728365) has the molecular formula C29H29N7O6S3 and a molecular weight of 667.80 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
• PubChem CID: 56728365
• Molecular Formula: C29H29N7O6S3
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.13
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
• SMILES: COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c(OC)c1
• InChI: InChI=1S/C29H29N7O6S3/c1-35(2)45(39,40)20-12-9-18(10-13-20)27(38)30-16-25-33-34-29(36(25)22-14-11-19(41-3)15-23(22)42-4)43-17-26(37)32-28-31-21-7-5-6-8-24(21)44-28/h5-15H,16-17H2,1-4H3,(H,30,38)(H,31,32,37)
• InChIKey: UJJVYJZQGUNTRU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?

The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (CID 56728365) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.

What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?

The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c(OC)c1.

What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?

The InChIKey is UJJVYJZQGUNTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O6S3/c1-35(2)45(39,40)20-12-9-18(10-13-20)27(38)30-16-25-33-34-29(36(25)22-14-11-19(41-3)15-23(22)42-4)43-17-26(37)32-28-31-21-7-5-6-8-24(21)44-28/h5-15H,16-17H2,1-4H3,(H,30,38)(H,31,32,37).

What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 667.80 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 56728365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).