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

C21H21NO3S — CID 22559145

IUPAC3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1
InChIInChI=1S/C21H21NO3S/c23-21(24)10-6-14-5-8-19(25-17-3-1-2-4-17)18(11-14)15-7-9-20-16(12-15)13-22-26-20/h5,7-9,11-13,17H,1-4,6,10H2,(H,23,24)
InChIKeyIFGPWJDSTWFONO-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.30
Rot. Bonds6

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

3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid (PubChem CID 22559145) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid
PubChem CID22559145
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1
InChIInChI=1S/C21H21NO3S/c23-21(24)10-6-14-5-8-19(25-17-3-1-2-4-17)18(11-14)15-7-9-20-16(12-15)13-22-26-20/h5,7-9,11-13,17H,1-4,6,10H2,(H,23,24)
InChIKeyIFGPWJDSTWFONO-UHFFFAOYSA-N
XLogP5.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.30
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]propanoic acid?
The IUPAC name of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid (CID 22559145) is 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid is O=C(O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1.
What is the InChIKey of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid?
The InChIKey is IFGPWJDSTWFONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-21(24)10-6-14-5-8-19(25-17-3-1-2-4-17)18(11-14)15-7-9-20-16(12-15)13-22-26-20/h5,7-9,11-13,17H,1-4,6,10H2,(H,23,24).
What are the key properties of 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid?
3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid has a molecular weight of 367.47 g/mol, XLogP of 5.30, 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]propanoic acid is sourced from PubChem (CID 22559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).