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

C27H24F2N2O5S — CID 17060802

IUPAC6-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
SMILESCCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)C(c1ccccc1F)SC=2C(=O)OC(C)C
InChIInChI=1S/C27H24F2N2O5S/c1-4-35-26(33)22-20(30)17(13-15-9-5-7-11-18(15)28)21-24(27(34)36-14(2)3)37-23(25(32)31(21)22)16-10-6-8-12-19(16)29/h5-14,23H,4,30H2,1-3H3/b17-13+
InChIKeyAZPOBGBXCRNZCJ-GHRIWEEISA-N
MW526.56 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 17060802) has the molecular formula C27H24F2N2O5S and a molecular weight of 526.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID17060802
Molecular FormulaC27H24F2N2O5S
Molecular Weight526.56 g/mol
Exact Mass526.14
IUPAC Name6-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
SMILESCCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)C(c1ccccc1F)SC=2C(=O)OC(C)C
InChIInChI=1S/C27H24F2N2O5S/c1-4-35-26(33)22-20(30)17(13-15-9-5-7-11-18(15)28)21-24(27(34)36-14(2)3)37-23(25(32)31(21)22)16-10-6-8-12-19(16)29/h5-14,23H,4,30H2,1-3H3/b17-13+
InChIKeyAZPOBGBXCRNZCJ-GHRIWEEISA-N
XLogP3.54
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)C(c1ccccc1F)SC=2C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is AZPOBGBXCRNZCJ-GHRIWEEISA-N. The full InChI is InChI=1S/C27H24F2N2O5S/c1-4-35-26(33)22-20(30)17(13-15-9-5-7-11-18(15)28)21-24(27(34)36-14(2)3)37-23(25(32)31(21)22)16-10-6-8-12-19(16)29/h5-14,23H,4,30H2,1-3H3/b17-13+.
What are the key properties of 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?
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 has a molecular weight of 526.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17060802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).