2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid

C14H15NO2S — CID 3709817

IUPAC2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)c1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyLEJRZYYIWWJVAT-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 3709817) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID3709817
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)c1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyLEJRZYYIWWJVAT-UHFFFAOYSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid (CID 3709817) is 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid is CC(C)c1ccc(-c2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LEJRZYYIWWJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 261.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 3709817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).