2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid

C26H30FNO7S — CID 170667605

IUPAC2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(OC)c(F)c3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C26H30FNO7S/c1-13-17(32-2)9-14(10-18(13)33-3)24(29)20(35-15-7-5-6-8-15)12-21-28-23-16(26(30)31)11-19(34-4)22(27)25(23)36-21/h9-11,15,20,24,29H,5-8,12H2,1-4H3,(H,30,31)
InChIKeyIRVRVOYBROCXMF-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.07
Rot. Bonds10

About 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid

2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid (PubChem CID 170667605) has the molecular formula C26H30FNO7S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid
PubChem CID170667605
Molecular FormulaC26H30FNO7S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(OC)c(F)c3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C26H30FNO7S/c1-13-17(32-2)9-14(10-18(13)33-3)24(29)20(35-15-7-5-6-8-15)12-21-28-23-16(26(30)31)11-19(34-4)22(27)25(23)36-21/h9-11,15,20,24,29H,5-8,12H2,1-4H3,(H,30,31)
InChIKeyIRVRVOYBROCXMF-UHFFFAOYSA-N
XLogP5.07
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
CID 167035962
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid
CID 170266695
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
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
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-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxyindazole-7-carboxylic acid
CID 167035816
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-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid (CID 170667605) is 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(OC)c(F)c3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is IRVRVOYBROCXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO7S/c1-13-17(32-2)9-14(10-18(13)33-3)24(29)20(35-15-7-5-6-8-15)12-21-28-23-16(26(30)31)11-19(34-4)22(27)25(23)36-21/h9-11,15,20,24,29H,5-8,12H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid?
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-fluoro-6-methoxy-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 170667605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).