4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid

C24H27NO6S — CID 53390924

IUPAC4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCOc1ccc2c(=O)n(C3CCCC3)sc2c1
InChIInChI=1S/C24H27NO6S/c1-29-21-14-16(24(27)28)8-11-20(21)31-13-5-4-12-30-18-9-10-19-22(15-18)32-25(23(19)26)17-6-2-3-7-17/h8-11,14-15,17H,2-7,12-13H2,1H3,(H,27,28)
InChIKeyGZFMOWONVCCZGO-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.12
Rot. Bonds10

About 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid

4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid (PubChem CID 53390924) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid
PubChem CID53390924
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCOc1ccc2c(=O)n(C3CCCC3)sc2c1
InChIInChI=1S/C24H27NO6S/c1-29-21-14-16(24(27)28)8-11-20(21)31-13-5-4-12-30-18-9-10-19-22(15-18)32-25(23(19)26)17-6-2-3-7-17/h8-11,14-15,17H,2-7,12-13H2,1H3,(H,27,28)
InChIKeyGZFMOWONVCCZGO-UHFFFAOYSA-N
XLogP5.12
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid (CID 53390924) is 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCCOc1ccc2c(=O)n(C3CCCC3)sc2c1.
What is the InChIKey of 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid?
The InChIKey is GZFMOWONVCCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-29-21-14-16(24(27)28)8-11-20(21)31-13-5-4-12-30-18-9-10-19-22(15-18)32-25(23(19)26)17-6-2-3-7-17/h8-11,14-15,17H,2-7,12-13H2,1H3,(H,27,28).
What are the key properties of 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid?
4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid has a molecular weight of 457.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 53390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).