3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid

C13H11NO2S — CID 63903085

IUPAC3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CC3)cs2)c1
InChIInChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(6-10)12-14-11(7-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H,15,16)
InChIKeyHPFRVBPHYQLKDT-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid

3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 63903085) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID63903085
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CC3)cs2)c1
InChIInChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(6-10)12-14-11(7-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H,15,16)
InChIKeyHPFRVBPHYQLKDT-UHFFFAOYSA-N
XLogP3.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid (CID 63903085) is 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid is O=C(O)c1cccc(-c2nc(C3CC3)cs2)c1.
What is the InChIKey of 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is HPFRVBPHYQLKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(6-10)12-14-11(7-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H,15,16).
What are the key properties of 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid?
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 63903085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).