ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate

C17H14N2O3S — CID 66854770

IUPACethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc[n+]([O-])cc2)nc1-c1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-2-22-17(20)15-14(12-6-4-3-5-7-12)18-16(23-15)13-8-10-19(21)11-9-13/h3-11H,2H2,1H3
InChIKeyCUOKMUMGRMYDBP-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 66854770) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID66854770
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Nameethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc[n+]([O-])cc2)nc1-c1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-2-22-17(20)15-14(12-6-4-3-5-7-12)18-16(23-15)13-8-10-19(21)11-9-13/h3-11H,2H2,1H3
InChIKeyCUOKMUMGRMYDBP-UHFFFAOYSA-N
XLogP3.29
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
CID 168514563
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 169334734
ethyl 4-(2-oxopropoxy)-2-phenyl-1,3-thiazole-5-carboxylate
CID 20855145
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate (CID 66854770) is ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc[n+]([O-])cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is CUOKMUMGRMYDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-22-17(20)15-14(12-6-4-3-5-7-12)18-16(23-15)13-8-10-19(21)11-9-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66854770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).