4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid

C16H17NO2S — CID 58256814

IUPAC4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(CC3CCCC3)n2)cc1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-7-5-12(6-8-13)14-10-20-15(17-14)9-11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H,18,19)
InChIKeyWMIUBHIYEPSONG-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.24
Rot. Bonds4

About 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid

4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 58256814) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID58256814
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(CC3CCCC3)n2)cc1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-7-5-12(6-8-13)14-10-20-15(17-14)9-11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H,18,19)
InChIKeyWMIUBHIYEPSONG-UHFFFAOYSA-N
XLogP4.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid (CID 58256814) is 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2csc(CC3CCCC3)n2)cc1.
What is the InChIKey of 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is WMIUBHIYEPSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)13-7-5-12(6-8-13)14-10-20-15(17-14)9-11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H,18,19).
What are the key properties of 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 287.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 58256814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).