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

C25H20N4O9S — CID 17060896

IUPAC1-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
SMILESCCOC(=O)C1=c2/c(=C/c3cccc([N+](=O)[O-])c3)c(N)c(C(=O)OC)n2C(=O)C(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C25H20N4O9S/c1-3-38-25(32)22-19-17(11-13-6-4-8-15(10-13)28(33)34)18(26)20(24(31)37-2)27(19)23(30)21(39-22)14-7-5-9-16(12-14)29(35)36/h4-12,21H,3,26H2,1-2H3/b17-11+
InChIKeyYADVKWHEFZKDML-GZTJUZNOSA-N
MW552.52 g/mol
LogP2.30
Rot. Bonds7

About 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

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 (PubChem CID 17060896) has the molecular formula C25H20N4O9S and a molecular weight of 552.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID17060896
Molecular FormulaC25H20N4O9S
Molecular Weight552.52 g/mol
Exact Mass552.10
IUPAC Name1-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
SMILESCCOC(=O)C1=c2/c(=C/c3cccc([N+](=O)[O-])c3)c(N)c(C(=O)OC)n2C(=O)C(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C25H20N4O9S/c1-3-38-25(32)22-19-17(11-13-6-4-8-15(10-13)28(33)34)18(26)20(24(31)37-2)27(19)23(30)21(39-22)14-7-5-9-16(12-14)29(35)36/h4-12,21H,3,26H2,1-2H3/b17-11+
InChIKeyYADVKWHEFZKDML-GZTJUZNOSA-N
XLogP2.30
TPSA186.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 72725481
diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2224098
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124866741
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254509
ethyl (2Z)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345733
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=c2/c(=C/c3cccc([N+](=O)[O-])c3)c(N)c(C(=O)OC)n2C(=O)C(c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of 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?
The InChIKey is YADVKWHEFZKDML-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H20N4O9S/c1-3-38-25(32)22-19-17(11-13-6-4-8-15(10-13)28(33)34)18(26)20(24(31)37-2)27(19)23(30)21(39-22)14-7-5-9-16(12-14)29(35)36/h4-12,21H,3,26H2,1-2H3/b17-11+.
What are the key properties of 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?
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 has a molecular weight of 552.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17060896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).