2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid

C25H29NO6S — CID 167035962

IUPAC2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C25H29NO6S/c1-14-18(30-2)11-15(12-19(14)31-3)24(27)20(32-16-7-4-5-8-16)13-22-26-23-17(25(28)29)9-6-10-21(23)33-22/h6,9-12,16,20,24,27H,4-5,7-8,13H2,1-3H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyFJRPWPQXSBUFSY-GBXCKJPGSA-N
MW471.58 g/mol
LogP4.92
Rot. Bonds9

About 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid

2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167035962) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
PubChem CID167035962
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C25H29NO6S/c1-14-18(30-2)11-15(12-19(14)31-3)24(27)20(32-16-7-4-5-8-16)13-22-26-23-17(25(28)29)9-6-10-21(23)33-22/h6,9-12,16,20,24,27H,4-5,7-8,13H2,1-3H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyFJRPWPQXSBUFSY-GBXCKJPGSA-N
XLogP4.92
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-benzothiazole-4-carboxylic acid
CID 174167349
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 167035736
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid
CID 170667695
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid
CID 170266695
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 170667605
2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 172539075
(2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
CID 167035849
3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid
CID 170667574
2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid
CID 169092208
2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-(methoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 170667570
2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
CID 167036431
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxyindazole-7-carboxylic acid
CID 167035816

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid (CID 167035962) is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid is COc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is FJRPWPQXSBUFSY-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-14-18(30-2)11-15(12-19(14)31-3)24(27)20(32-16-7-4-5-8-16)13-22-26-23-17(25(28)29)9-6-10-21(23)33-22/h6,9-12,16,20,24,27H,4-5,7-8,13H2,1-3H3,(H,28,29)/t20-,24+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid?
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167035962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).