2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid

C33H44N2O6SSi — CID 174167313

About 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid

2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 174167313) has the molecular formula C33H44N2O6SSi and a molecular weight of 624.88 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid
• PubChem CID: 174167313
• Molecular Formula: C33H44N2O6SSi
• Molecular Weight: 624.88 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid
• SMILES: CCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OCC)c1C#N
• InChI: InChI=1S/C33H44N2O6SSi/c1-8-38-25-17-21(18-26(39-9-2)24(25)20-34)31(41-43(6,7)33(3,4)5)27(40-22-13-10-11-14-22)19-29-35-30-23(32(36)37)15-12-16-28(30)42-29/h12,15-18,22,27,31H,8-11,13-14,19H2,1-7H3,(H,36,37)/t27-,31+/m0/s1
• InChIKey: OXADKTXRNBZXRP-JTSJOTPCSA-N
• XLogP: 8.30
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.88
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid?

The IUPAC name of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid (CID 174167313) is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid?

The canonical SMILES for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid is CCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OCC)c1C#N.

What is the InChIKey of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid?

The InChIKey is OXADKTXRNBZXRP-JTSJOTPCSA-N. The full InChI is InChI=1S/C33H44N2O6SSi/c1-8-38-25-17-21(18-26(39-9-2)24(25)20-34)31(41-43(6,7)33(3,4)5)27(40-22-13-10-11-14-22)19-29-35-30-23(32(36)37)15-12-16-28(30)42-29/h12,15-18,22,27,31H,8-11,13-14,19H2,1-7H3,(H,36,37)/t27-,31+/m0/s1.

What are the key properties of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid?

2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 624.88 g/mol, XLogP of 8.30, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyano-3,5-diethoxyphenyl)-2-cyclopentyloxypropyl]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 174167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).