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

C23H25ClF3N3O4S — CID 171074399

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

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 171074399) has the molecular formula C23H25ClF3N3O4S and a molecular weight of 531.98 g/mol. Its IUPAC name is 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 171074399
• Molecular Formula: C23H25ClF3N3O4S
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.12
• IUPAC Name: 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• SMILES: COCCN(CCOC)Cc1cc(Cl)cc(C(=O)Nc2nc3c(C)cc(C(F)(F)F)cc3s2)c1O
• InChI: InChI=1S/C23H25ClF3N3O4S/c1-13-8-15(23(25,26)27)10-18-19(13)28-22(35-18)29-21(32)17-11-16(24)9-14(20(17)31)12-30(4-6-33-2)5-7-34-3/h8-11,31H,4-7,12H2,1-3H3,(H,28,29,32)
• InChIKey: RDNXEPNOBBWYTB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 171074399) is 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

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

The canonical SMILES for 3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is COCCN(CCOC)Cc1cc(Cl)cc(C(=O)Nc2nc3c(C)cc(C(F)(F)F)cc3s2)c1O.

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

The InChIKey is RDNXEPNOBBWYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O4S/c1-13-8-15(23(25,26)27)10-18-19(13)28-22(35-18)29-21(32)17-11-16(24)9-14(20(17)31)12-30(4-6-33-2)5-7-34-3/h8-11,31H,4-7,12H2,1-3H3,(H,28,29,32).

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

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 531.98 g/mol, XLogP of 5.33, 10 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-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 171074399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).