ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate

C33H32N2O7S2 — CID 17060902

IUPACethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccc(OCC)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)C(c2ccc(OCC)cc2)S1
InChIInChI=1S/C33H32N2O7S2/c1-4-40-23-16-12-21(13-17-23)20-26-27(34)32(44(38,39)25-10-8-7-9-11-25)35-28(26)30(33(37)42-6-3)43-29(31(35)36)22-14-18-24(19-15-22)41-5-2/h7-20,29H,4-6,34H2,1-3H3/b26-20+
InChIKeyUGDLOQUFBGCXKS-LHLOQNFPSA-N
MW632.76 g/mol
LogP4.33
Rot. Bonds10

About ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate

ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate (PubChem CID 17060902) has the molecular formula C33H32N2O7S2 and a molecular weight of 632.76 g/mol. Its IUPAC name is ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
PubChem CID17060902
Molecular FormulaC33H32N2O7S2
Molecular Weight632.76 g/mol
Exact Mass632.17
IUPAC Nameethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3ccc(OCC)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)C(c2ccc(OCC)cc2)S1
InChIInChI=1S/C33H32N2O7S2/c1-4-40-23-16-12-21(13-17-23)20-26-27(34)32(44(38,39)25-10-8-7-9-11-25)35-28(26)30(33(37)42-6-3)43-29(31(35)36)22-14-18-24(19-15-22)41-5-2/h7-20,29H,4-6,34H2,1-3H3/b26-20+
InChIKeyUGDLOQUFBGCXKS-LHLOQNFPSA-N
XLogP4.33
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate with MolForge

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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
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 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3125792
ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3930314
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
ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
CID 14790351
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
ethyl (2Z)-5-(2-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6530379
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 98216608
ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21231268
ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273647

Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The IUPAC name of 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) is ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate.
What is the SMILES notation for ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The canonical SMILES for ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate is CCOC(=O)C1=c2/c(=C/c3ccc(OCC)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)C(c2ccc(OCC)cc2)S1.
What is the InChIKey of ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The InChIKey is UGDLOQUFBGCXKS-LHLOQNFPSA-N. The full InChI is InChI=1S/C33H32N2O7S2/c1-4-40-23-16-12-21(13-17-23)20-26-27(34)32(44(38,39)25-10-8-7-9-11-25)35-28(26)30(33(37)42-6-3)43-29(31(35)36)22-14-18-24(19-15-22)41-5-2/h7-20,29H,4-6,34H2,1-3H3/b26-20+.
What are the key properties of ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate has a molecular weight of 632.76 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate is sourced from PubChem (CID 17060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).