methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate

C18H12F3N3O3S — CID 6976738

IUPACmethyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=Nc2ccccn2)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3N3O3S/c1-27-15(25)10-13-16(26)24(12-6-4-5-11(9-12)18(19,20)21)17(28-13)23-14-7-2-3-8-22-14/h2-10H,1H3/b13-10+,23-17?
InChIKeySZMROWWTEDAOTL-HDUWINQVSA-N
MW407.37 g/mol
LogP3.92
Rot. Bonds3

About methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 6976738) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID6976738
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Namemethyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=Nc2ccccn2)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3N3O3S/c1-27-15(25)10-13-16(26)24(12-6-4-5-11(9-12)18(19,20)21)17(28-13)23-14-7-2-3-8-22-14/h2-10H,1H3/b13-10+,23-17?
InChIKeySZMROWWTEDAOTL-HDUWINQVSA-N
XLogP3.92
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-phenyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842032
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842037
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139670007
(2E,5Z)-3-phenyl-2-pyridin-2-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842113
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4602122
(2E,5E)-5-[(1-methylpyrrol-2-yl)methylidene]-3-phenyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842073
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
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
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate (CID 6976738) is methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/SC(=Nc2ccccn2)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SZMROWWTEDAOTL-HDUWINQVSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c1-27-15(25)10-13-16(26)24(12-6-4-5-11(9-12)18(19,20)21)17(28-13)23-14-7-2-3-8-22-14/h2-10H,1H3/b13-10+,23-17?.
What are the key properties of methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 407.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 6976738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).