3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide

C32H43ClF3N3O4S — CID 171074157

About 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide (PubChem CID 171074157) has the molecular formula C32H43ClF3N3O4S and a molecular weight of 658.23 g/mol. Its IUPAC name is 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide
• PubChem CID: 171074157
• Molecular Formula: C32H43ClF3N3O4S
• Molecular Weight: 658.23 g/mol
• Exact Mass: 657.26
• IUPAC Name: 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide
• SMILES: CCCCCC(C)C(C)Cc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN(CCOC)CCOC)c3O)nc12
• InChI: InChI=1S/C32H43ClF3N3O4S/c1-6-7-8-9-20(2)21(3)14-22-15-24(32(34,35)36)17-27-28(22)37-31(44-27)38-30(41)26-18-25(33)16-23(29(26)40)19-39(10-12-42-4)11-13-43-5/h15-18,20-21,40H,6-14,19H2,1-5H3,(H,37,38,41)
• InChIKey: IQMNBVKLZWBHRP-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.23
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide?

The IUPAC name of 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide (CID 171074157) is 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide.

What is the SMILES notation for 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide?

The canonical SMILES for 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide is CCCCCC(C)C(C)Cc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN(CCOC)CCOC)c3O)nc12.

What is the InChIKey of 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide?

The InChIKey is IQMNBVKLZWBHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClF3N3O4S/c1-6-7-8-9-20(2)21(3)14-22-15-24(32(34,35)36)17-27-28(22)37-31(44-27)38-30(41)26-18-25(33)16-23(29(26)40)19-39(10-12-42-4)11-13-43-5/h15-18,20-21,40H,6-14,19H2,1-5H3,(H,37,38,41).

What are the key properties of 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide?

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide has a molecular weight of 658.23 g/mol, XLogP of 8.42, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 171074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).