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

C17H12N2O3S — CID 24783921

IUPACmethyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C#Cc2c(-c3ccccc3)noc2C)s1
InChIInChI=1S/C17H12N2O3S/c1-11-13(16(19-22-11)12-6-4-3-5-7-12)8-9-15-18-10-14(23-15)17(20)21-2/h3-7,10H,1-2H3
InChIKeyMGSRQJXFJDSFBZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.29
Rot. Bonds2

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

methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate (PubChem CID 24783921) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate
PubChem CID24783921
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Namemethyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C#Cc2c(-c3ccccc3)noc2C)s1
InChIInChI=1S/C17H12N2O3S/c1-11-13(16(19-22-11)12-6-4-3-5-7-12)8-9-15-18-10-14(23-15)17(20)21-2/h3-7,10H,1-2H3
InChIKeyMGSRQJXFJDSFBZ-UHFFFAOYSA-N
XLogP3.29
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate (CID 24783921) is methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C#Cc2c(-c3ccccc3)noc2C)s1.
What is the InChIKey of methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate?
The InChIKey is MGSRQJXFJDSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-11-13(16(19-22-11)12-6-4-3-5-7-12)8-9-15-18-10-14(23-15)17(20)21-2/h3-7,10H,1-2H3.
What are the key properties of methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethynyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24783921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).