ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C20H14F2N2O4S — CID 58286237

IUPACethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(F)cc1
InChIInChI=1S/C20H14F2N2O4S/c1-2-28-19(27)15-16(10-3-5-11(21)6-4-10)24(18(26)17(15)25)20-23-13-8-7-12(22)9-14(13)29-20/h3-9,16,25H,2H2,1H3
InChIKeyNFJIIMIGLCYEMQ-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.04
Rot. Bonds4

About ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 58286237) has the molecular formula C20H14F2N2O4S and a molecular weight of 416.41 g/mol. Its IUPAC name is ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID58286237
Molecular FormulaC20H14F2N2O4S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Nameethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(F)cc1
InChIInChI=1S/C20H14F2N2O4S/c1-2-28-19(27)15-16(10-3-5-11(21)6-4-10)24(18(26)17(15)25)20-23-13-8-7-12(22)9-14(13)29-20/h3-9,16,25H,2H2,1H3
InChIKeyNFJIIMIGLCYEMQ-UHFFFAOYSA-N
XLogP4.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286211
2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3390076
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58285929
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 98387341
(4E,5S)-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98386984
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3695633
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734606
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 58286237) is ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NFJIIMIGLCYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4S/c1-2-28-19(27)15-16(10-3-5-11(21)6-4-10)24(18(26)17(15)25)20-23-13-8-7-12(22)9-14(13)29-20/h3-9,16,25H,2H2,1H3.
What are the key properties of ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58286237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).