2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid

C17H12N2O3S — CID 141190610

IUPAC2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(C#Cc2c(-c3ccccc3)noc2C)s1
InChIInChI=1S/C17H12N2O3S/c1-10-13(15(19-22-10)12-6-4-3-5-7-12)8-9-14-16(17(20)21)18-11(2)23-14/h3-7H,1-2H3,(H,20,21)
InChIKeyONYRAYMYPMEQMU-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.51
Rot. Bonds2

About 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid

2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 141190610) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid
PubChem CID141190610
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(C#Cc2c(-c3ccccc3)noc2C)s1
InChIInChI=1S/C17H12N2O3S/c1-10-13(15(19-22-10)12-6-4-3-5-7-12)8-9-14-16(17(20)21)18-11(2)23-14/h3-7H,1-2H3,(H,20,21)
InChIKeyONYRAYMYPMEQMU-UHFFFAOYSA-N
XLogP3.51
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-ethyl-2-pyridinyl)ethynyl]-5-methyl-3-phenyl-1,2-oxazole
CID 68974055
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
5-methyl-4-[2-(3-methyl-2-pyridinyl)ethynyl]-3-phenyl-1,2-oxazole
CID 24783917
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 170872194
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
2-methyl-5-phenyl-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,3-thiazole-4-carboxamide
CID 43854828
3,4-diphenyl-1,2-oxazole-5-carboxylic acid
CID 129078640
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid (CID 141190610) is 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid is Cc1nc(C(=O)O)c(C#Cc2c(-c3ccccc3)noc2C)s1.
What is the InChIKey of 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ONYRAYMYPMEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-10-13(15(19-22-10)12-6-4-3-5-7-12)8-9-14-16(17(20)21)18-11(2)23-14/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid?
2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 141190610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).