ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate

C18H13F3N4O4S — CID 135444482

IUPACethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3ccccc3C(F)(F)F)S2)[nH]c1=O
InChIInChI=1S/C18H13F3N4O4S/c1-2-29-15(28)10-8-22-16(23-13(10)26)25-17-24-14(27)12(30-17)7-9-5-3-4-6-11(9)18(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyOUNNAKUSOKTMMN-UHFFFAOYSA-N
MW438.39 g/mol
LogP2.86
Rot. Bonds4

About ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate (PubChem CID 135444482) has the molecular formula C18H13F3N4O4S and a molecular weight of 438.39 g/mol. Its IUPAC name is ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate
PubChem CID135444482
Molecular FormulaC18H13F3N4O4S
Molecular Weight438.39 g/mol
Exact Mass438.06
IUPAC Nameethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3ccccc3C(F)(F)F)S2)[nH]c1=O
InChIInChI=1S/C18H13F3N4O4S/c1-2-29-15(28)10-8-22-16(23-13(10)26)25-17-24-14(27)12(30-17)7-9-5-3-4-6-11(9)18(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyOUNNAKUSOKTMMN-UHFFFAOYSA-N
XLogP2.86
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 135463919
(5Z)-2-hydroxyimino-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 136732570
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
(5E)-5-[(2-methoxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135736113
4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid
CID 135498939
(5E)-5-[(2-fluorophenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 136772715
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135447077
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941560
ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 162666017

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate (CID 135444482) is ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3ccccc3C(F)(F)F)S2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate?
The InChIKey is OUNNAKUSOKTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S/c1-2-29-15(28)10-8-22-16(23-13(10)26)25-17-24-14(27)12(30-17)7-9-5-3-4-6-11(9)18(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25,26,27).
What are the key properties of ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135444482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).