2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid

C13H11NO2S — CID 71695385

IUPAC2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CC2)nc1-c1ccccc1
InChIInChI=1S/C13H11NO2S/c15-13(16)11-10(8-4-2-1-3-5-8)14-12(17-11)9-6-7-9/h1-5,9H,6-7H2,(H,15,16)
InChIKeyLTEWOOZGTYKUIH-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.39
Rot. Bonds3

About 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid

2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 71695385) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID71695385
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CC2)nc1-c1ccccc1
InChIInChI=1S/C13H11NO2S/c15-13(16)11-10(8-4-2-1-3-5-8)14-12(17-11)9-6-7-9/h1-5,9H,6-7H2,(H,15,16)
InChIKeyLTEWOOZGTYKUIH-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 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 71695385) is 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(C2CC2)nc1-c1ccccc1.
What is the InChIKey of 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LTEWOOZGTYKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13(16)11-10(8-4-2-1-3-5-8)14-12(17-11)9-6-7-9/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic 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 2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).