1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

C25H20F2N2O5S — CID 29093734

IUPAC1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccccc2F)S1
InChIInChI=1S/C25H20F2N2O5S/c1-3-34-25(32)22-19-15(12-13-8-4-6-10-16(13)26)18(28)20(24(31)33-2)29(19)23(30)21(35-22)14-9-5-7-11-17(14)27/h4-12,21H,3,28H2,1-2H3/b15-12+/t21-/m1/s1
InChIKeyZOPGXVBQPJJSQT-FFXXTYGZSA-N
MW498.51 g/mol
LogP2.76
Rot. Bonds5

About 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (PubChem CID 29093734) has the molecular formula C25H20F2N2O5S and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID29093734
Molecular FormulaC25H20F2N2O5S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccccc2F)S1
InChIInChI=1S/C25H20F2N2O5S/c1-3-34-25(32)22-19-15(12-13-8-4-6-10-16(13)26)18(28)20(24(31)33-2)29(19)23(30)21(35-22)14-9-5-7-11-17(14)27/h4-12,21H,3,28H2,1-2H3/b15-12+/t21-/m1/s1
InChIKeyZOPGXVBQPJJSQT-FFXXTYGZSA-N
XLogP2.76
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate with MolForge

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Related Compounds

6-O-ethyl 1-O-propan-2-yl (8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 17060802
diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 28698007
1-O-ethyl 6-O-methyl (8E)-7-amino-3-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 17060896
6-O-ethyl 1-O-propan-2-yl (3R,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 28698019
ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
CID 124535853
dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 129444627
diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 28958737
ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
CID 17060902
ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 17273853
ethyl (6R)-6-(2-fluorophenyl)-3,5-dimethyl-2-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 762318
methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 28958701
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (CID 29093734) is 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is CCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccccc2F)S1.
What is the InChIKey of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The InChIKey is ZOPGXVBQPJJSQT-FFXXTYGZSA-N. The full InChI is InChI=1S/C25H20F2N2O5S/c1-3-34-25(32)22-19-15(12-13-8-4-6-10-16(13)26)18(28)20(24(31)33-2)29(19)23(30)21(35-22)14-9-5-7-11-17(14)27/h4-12,21H,3,28H2,1-2H3/b15-12+/t21-/m1/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate has a molecular weight of 498.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 29093734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).