2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid

C26H31NO7S — CID 167035736

IUPAC2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)ccc(OC)c3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C26H31NO7S/c1-14-19(32-3)11-15(12-20(14)33-4)24(28)21(34-16-7-5-6-8-16)13-22-27-23-17(26(29)30)9-10-18(31-2)25(23)35-22/h9-12,16,21,24,28H,5-8,13H2,1-4H3,(H,29,30)/t21-,24+/m0/s1
InChIKeyIGUBMCBAKKLFIJ-XUZZJYLKSA-N
MW501.60 g/mol
LogP4.93
Rot. Bonds10

About 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid

2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167035736) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
PubChem CID167035736
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Name2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)ccc(OC)c3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C26H31NO7S/c1-14-19(32-3)11-15(12-20(14)33-4)24(28)21(34-16-7-5-6-8-16)13-22-27-23-17(26(29)30)9-10-18(31-2)25(23)35-22/h9-12,16,21,24,28H,5-8,13H2,1-4H3,(H,29,30)/t21-,24+/m0/s1
InChIKeyIGUBMCBAKKLFIJ-XUZZJYLKSA-N
XLogP4.93
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 170667605
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
CID 167035962
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
(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
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxyindazole-7-carboxylic acid
CID 167035816
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-[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]-5-methoxypyrazolo[4,3-b]pyridine-7-carboxylic acid
CID 167035789
6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid
CID 167035741

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid (CID 167035736) is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-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]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid is COc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)ccc(OC)c3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is IGUBMCBAKKLFIJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-14-19(32-3)11-15(12-20(14)33-4)24(28)21(34-16-7-5-6-8-16)13-22-27-23-17(26(29)30)9-10-18(31-2)25(23)35-22/h9-12,16,21,24,28H,5-8,13H2,1-4H3,(H,29,30)/t21-,24+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 501.60 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-methoxy-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167035736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).