2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid

C31H43NO6SSi — CID 174167349

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O[Si](C)(C)C(C)(C)C)C(Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C31H43NO6SSi/c1-19-23(35-5)16-20(17-24(19)36-6)29(38-40(7,8)31(2,3)4)25(37-21-12-9-10-13-21)18-27-32-28-22(30(33)34)14-11-15-26(28)39-27/h11,14-17,21,25,29H,9-10,12-13,18H2,1-8H3,(H,33,34)
InChIKeyOYAXXAXRCFBVAC-UHFFFAOYSA-N
MW585.84 g/mol
LogP7.95
Rot. Bonds11

About 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid

2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 174167349) has the molecular formula C31H43NO6SSi and a molecular weight of 585.84 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid
PubChem CID174167349
Molecular FormulaC31H43NO6SSi
Molecular Weight585.84 g/mol
Exact Mass585.26
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O[Si](C)(C)C(C)(C)C)C(Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C31H43NO6SSi/c1-19-23(35-5)16-20(17-24(19)36-6)29(38-40(7,8)31(2,3)4)25(37-21-12-9-10-13-21)18-27-32-28-22(30(33)34)14-11-15-26(28)39-27/h11,14-17,21,25,29H,9-10,12-13,18H2,1-8H3,(H,33,34)
InChIKeyOYAXXAXRCFBVAC-UHFFFAOYSA-N
XLogP7.95
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid (CID 174167349) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(O[Si](C)(C)C(C)(C)C)C(Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is OYAXXAXRCFBVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO6SSi/c1-19-23(35-5)16-20(17-24(19)36-6)29(38-40(7,8)31(2,3)4)25(37-21-12-9-10-13-21)18-27-32-28-22(30(33)34)14-11-15-26(28)39-27/h11,14-17,21,25,29H,9-10,12-13,18H2,1-8H3,(H,33,34).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 585.84 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 174167349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).