3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide

C31H33ClN2O5S2 — CID 19611454

About 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide

3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide (PubChem CID 19611454) has the molecular formula C31H33ClN2O5S2 and a molecular weight of 613.20 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
• PubChem CID: 19611454
• Molecular Formula: C31H33ClN2O5S2
• Molecular Weight: 613.20 g/mol
• Exact Mass: 612.15
• IUPAC Name: 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
• SMILES: CC(C)(C)c1csc(CCOc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3O)c2)n1
• InChI: InChI=1S/C31H33ClN2O5S2/c1-31(2,3)28-20-40-29(34-28)15-16-39-24-8-4-7-22(19-24)30(36)33-26-18-21(9-14-27(26)35)6-5-17-41(37,38)25-12-10-23(32)11-13-25/h4,7-14,18-20,35H,5-6,15-17H2,1-3H3,(H,33,36)
• InChIKey: VMQMMQLNMMQFNB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.20
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide (CID 19611454) is 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide is CC(C)(C)c1csc(CCOc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3O)c2)n1.

What is the InChIKey of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?

The InChIKey is VMQMMQLNMMQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O5S2/c1-31(2,3)28-20-40-29(34-28)15-16-39-24-8-4-7-22(19-24)30(36)33-26-18-21(9-14-27(26)35)6-5-17-41(37,38)25-12-10-23(32)11-13-25/h4,7-14,18-20,35H,5-6,15-17H2,1-3H3,(H,33,36).

What are the key properties of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?

3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide has a molecular weight of 613.20 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 19611454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).