3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid

C22H23NO3S — CID 68826696

IUPAC3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1)C(=O)O
InChIInChI=1S/C22H23NO3S/c1-14(22(24)25)10-15-6-8-20(26-18-4-2-3-5-18)19(11-15)16-7-9-21-17(12-16)13-23-27-21/h6-9,11-14,18H,2-5,10H2,1H3,(H,24,25)
InChIKeyVBPGEELLBGWUCO-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.55
Rot. Bonds6

About 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid

3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid (PubChem CID 68826696) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid
PubChem CID68826696
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1)C(=O)O
InChIInChI=1S/C22H23NO3S/c1-14(22(24)25)10-15-6-8-20(26-18-4-2-3-5-18)19(11-15)16-7-9-21-17(12-16)13-23-27-21/h6-9,11-14,18H,2-5,10H2,1H3,(H,24,25)
InChIKeyVBPGEELLBGWUCO-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid (CID 68826696) is 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid is CC(Cc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1)C(=O)O.
What is the InChIKey of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid?
The InChIKey is VBPGEELLBGWUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-14(22(24)25)10-15-6-8-20(26-18-4-2-3-5-18)19(11-15)16-7-9-21-17(12-16)13-23-27-21/h6-9,11-14,18H,2-5,10H2,1H3,(H,24,25).
What are the key properties of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid?
3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68826696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).