4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid

C26H22FNO3S — CID 167475845

IUPAC4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1-c1ccc2sc(-c3ccc(C4CCCC4)cc3)nc2c1
InChIInChI=1S/C26H22FNO3S/c1-31-23-14-20(26(29)30)21(27)13-19(23)18-10-11-24-22(12-18)28-25(32-24)17-8-6-16(7-9-17)15-4-2-3-5-15/h6-15H,2-5H2,1H3,(H,29,30)
InChIKeyPKIXUGPNEXAPFH-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.13
Rot. Bonds5

About 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid

4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475845) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475845
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1-c1ccc2sc(-c3ccc(C4CCCC4)cc3)nc2c1
InChIInChI=1S/C26H22FNO3S/c1-31-23-14-20(26(29)30)21(27)13-19(23)18-10-11-24-22(12-18)28-25(32-24)17-8-6-16(7-9-17)15-4-2-3-5-15/h6-15H,2-5H2,1H3,(H,29,30)
InChIKeyPKIXUGPNEXAPFH-UHFFFAOYSA-N
XLogP7.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid (CID 167475845) is 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1-c1ccc2sc(-c3ccc(C4CCCC4)cc3)nc2c1.
What is the InChIKey of 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is PKIXUGPNEXAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-31-23-14-20(26(29)30)21(27)13-19(23)18-10-11-24-22(12-18)28-25(32-24)17-8-6-16(7-9-17)15-4-2-3-5-15/h6-15H,2-5H2,1H3,(H,29,30).
What are the key properties of 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid?
4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 447.53 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).