2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate

C19H15N3O4S — CID 154777894

IUPAC2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
SMILESCOC(=O)/C=c1\sc(=C(/C([O-])=N/c2ccccc2)[n+]2ccccc2)[nH]c1=O
InChIInChI=1S/C19H15N3O4S/c1-26-15(23)12-14-17(24)21-19(27-14)16(22-10-6-3-7-11-22)18(25)20-13-8-4-2-5-9-13/h2-12H,1H3,(H-,20,21,24,25)/b14-12-
InChIKeyULMNRKKIBYYAML-OWBHPGMISA-N
MW381.41 g/mol
LogP-0.58
Rot. Bonds4

About 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate

2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate (PubChem CID 154777894) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate.

Molecular Properties

Compound Name2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
PubChem CID154777894
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
SMILESCOC(=O)/C=c1\sc(=C(/C([O-])=N/c2ccccc2)[n+]2ccccc2)[nH]c1=O
InChIInChI=1S/C19H15N3O4S/c1-26-15(23)12-14-17(24)21-19(27-14)16(22-10-6-3-7-11-22)18(25)20-13-8-4-2-5-9-13/h2-12H,1H3,(H-,20,21,24,25)/b14-12-
InChIKeyULMNRKKIBYYAML-OWBHPGMISA-N
XLogP-0.58
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate
CID 135763005
ethyl (2Z)-2-[(2Z)-2-(2-anilino-1-bromo-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 101107565
methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6186973
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
3-phenyliminobutan-2-one
CID 12823040
methyl (2Z)-2-[(2E)-2-(5-ethylsulfanylimidazol-4-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135766891
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
1-ethoxy-2-[4-(2-methoxy-2-oxoethylidene)-5-oxo-1,3-thiazol-2-yl]-2-pyridin-1-ium-1-ylethenolate
CID 4161319
methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 177402626
methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
CID 22301891
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139670007

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate?
The IUPAC name of 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate (CID 154777894) is 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate.
What is the SMILES notation for 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate?
The canonical SMILES for 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate is COC(=O)/C=c1\sc(=C(/C([O-])=N/c2ccccc2)[n+]2ccccc2)[nH]c1=O.
What is the InChIKey of 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate?
The InChIKey is ULMNRKKIBYYAML-OWBHPGMISA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-15(23)12-14-17(24)21-19(27-14)16(22-10-6-3-7-11-22)18(25)20-13-8-4-2-5-9-13/h2-12H,1H3,(H-,20,21,24,25)/b14-12-.
What are the key properties of 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate?
2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate has a molecular weight of 381.41 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate is sourced from PubChem (CID 154777894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).