3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

C26H23NO4S — CID 66805737

IUPAC3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)c1
InChIInChI=1S/C26H23NO4S/c28-25-23-12-11-22(15-24(23)32-27(25)21-9-1-2-10-21)31-16-17-5-3-6-18(13-17)19-7-4-8-20(14-19)26(29)30/h3-8,11-15,21H,1-2,9-10,16H2,(H,29,30)
InChIKeyWGBQJSGMMPSUJP-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.12
Rot. Bonds6

About 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 66805737) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID66805737
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)c1
InChIInChI=1S/C26H23NO4S/c28-25-23-12-11-22(15-24(23)32-27(25)21-9-1-2-10-21)31-16-17-5-3-6-18(13-17)19-7-4-8-20(14-19)26(29)30/h3-8,11-15,21H,1-2,9-10,16H2,(H,29,30)
InChIKeyWGBQJSGMMPSUJP-UHFFFAOYSA-N
XLogP6.12
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
CID 66799706
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
CID 11955702
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967624
3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189809
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
5-[3-[[6-(2H-pyrrol-3-yl)-3-pyridinyl]oxymethyl]phenyl]pyridine-3-carboxylic acid
CID 157409192

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 66805737) is 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)c1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is WGBQJSGMMPSUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c28-25-23-12-11-22(15-24(23)32-27(25)21-9-1-2-10-21)31-16-17-5-3-6-18(13-17)19-7-4-8-20(14-19)26(29)30/h3-8,11-15,21H,1-2,9-10,16H2,(H,29,30).
What are the key properties of 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 445.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 66805737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).