1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate

C15H14N2O5S — CID 4161319

IUPAC1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate
SMILESCCOC([O-])=C(C1=NC(=CC(=O)OC)C(=O)S1)[n+]1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-3-22-14(19)12(17-7-5-4-6-8-17)13-16-10(15(20)23-13)9-11(18)21-2/h4-9H,3H2,1-2H3
InChIKeyUNXBHNMXPNUFLN-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.23
Rot. Bonds5

About 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate

1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate (PubChem CID 4161319) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate.

Molecular Properties

Compound Name1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate
PubChem CID4161319
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate
SMILESCCOC([O-])=C(C1=NC(=CC(=O)OC)C(=O)S1)[n+]1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-3-22-14(19)12(17-7-5-4-6-8-17)13-16-10(15(20)23-13)9-11(18)21-2/h4-9H,3H2,1-2H3
InChIKeyUNXBHNMXPNUFLN-UHFFFAOYSA-N
XLogP0.23
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
CID 22301891
(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
CID 54715178
(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
CID 135637219
2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
CID 154777894
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 1497119
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
CID 7005958
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
CID 177496354
ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
CID 2191235
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate
CID 177410670

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate?
The IUPAC name of 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate (CID 4161319) is 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate.
What is the SMILES notation for 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate?
The canonical SMILES for 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate is CCOC([O-])=C(C1=NC(=CC(=O)OC)C(=O)S1)[n+]1ccccc1.
What is the InChIKey of 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate?
The InChIKey is UNXBHNMXPNUFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-3-22-14(19)12(17-7-5-4-6-8-17)13-16-10(15(20)23-13)9-11(18)21-2/h4-9H,3H2,1-2H3.
What are the key properties of 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate?
1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate has a molecular weight of 334.35 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate is sourced from PubChem (CID 4161319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).