(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate

C19H16N2O3S — CID 135637219

IUPAC(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
SMILESCCOC(=O)/C(=C1\N=C([O-])C=C(c2ccccc2)S1)[n+]1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyCKFSTTIVNQMCED-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.21
Rot. Bonds4

About (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate

(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate (PubChem CID 135637219) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate.

Molecular Properties

Compound Name(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
PubChem CID135637219
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
SMILESCCOC(=O)/C(=C1\N=C([O-])C=C(c2ccccc2)S1)[n+]1ccccc1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyCKFSTTIVNQMCED-UHFFFAOYSA-N
XLogP2.21
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate
CID 135468035
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
CID 54715178
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
CID 6025809
ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
CID 4165168
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
CID 43811244
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate?
The IUPAC name of (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate (CID 135637219) is (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate.
What is the SMILES notation for (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate?
The canonical SMILES for (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate is CCOC(=O)/C(=C1\N=C([O-])C=C(c2ccccc2)S1)[n+]1ccccc1.
What is the InChIKey of (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate?
The InChIKey is CKFSTTIVNQMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate?
(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate has a molecular weight of 352.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate is sourced from PubChem (CID 135637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).