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

C26H22F2N2O5S — CID 28698007

IUPACdiethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccc(F)cc3)c(N)c(C(=O)OCC)n2C(=O)[C@@H](c2ccc(F)cc2)S1
InChIInChI=1S/C26H22F2N2O5S/c1-3-34-25(32)21-19(29)18(13-14-5-9-16(27)10-6-14)20-23(26(33)35-4-2)36-22(24(31)30(20)21)15-7-11-17(28)12-8-15/h5-13,22H,3-4,29H2,1-2H3/b18-13+/t22-/m1/s1
InChIKeyPAJMAKSACYNRDP-MKRMIXIUSA-N
MW512.53 g/mol
LogP3.15
Rot. Bonds6

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

diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (PubChem CID 28698007) has the molecular formula C26H22F2N2O5S and a molecular weight of 512.53 g/mol. Its IUPAC name is diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID28698007
Molecular FormulaC26H22F2N2O5S
Molecular Weight512.53 g/mol
Exact Mass512.12
IUPAC Namediethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccc(F)cc3)c(N)c(C(=O)OCC)n2C(=O)[C@@H](c2ccc(F)cc2)S1
InChIInChI=1S/C26H22F2N2O5S/c1-3-34-25(32)21-19(29)18(13-14-5-9-16(27)10-6-14)20-23(26(33)35-4-2)36-22(24(31)30(20)21)15-7-11-17(28)12-8-15/h5-13,22H,3-4,29H2,1-2H3/b18-13+/t22-/m1/s1
InChIKeyPAJMAKSACYNRDP-MKRMIXIUSA-N
XLogP3.15
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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 (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
CID 17060902
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
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 (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
CID 171987460
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117064982
ethyl 2-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 75366190
ethyl 2-[(4S)-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 97161621
ethyl (2E,5R)-2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26012759
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The IUPAC name of 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) is diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.
What is the SMILES notation for diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The canonical SMILES for diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is CCOC(=O)C1=c2/c(=C/c3ccc(F)cc3)c(N)c(C(=O)OCC)n2C(=O)[C@@H](c2ccc(F)cc2)S1.
What is the InChIKey of diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The InChIKey is PAJMAKSACYNRDP-MKRMIXIUSA-N. The full InChI is InChI=1S/C26H22F2N2O5S/c1-3-34-25(32)21-19(29)18(13-14-5-9-16(27)10-6-14)20-23(26(33)35-4-2)36-22(24(31)30(20)21)15-7-11-17(28)12-8-15/h5-13,22H,3-4,29H2,1-2H3/b18-13+/t22-/m1/s1.
What are the key properties of diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate has a molecular weight of 512.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,8E)-7-amino-3-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 28698007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).