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

C27H26N2O5S — CID 28698019

IUPAC6-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
SMILESCCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(=O)OC(C)C
InChIInChI=1S/C27H26N2O5S/c1-4-33-26(31)22-20(28)19(15-17-11-7-5-8-12-17)21-24(27(32)34-16(2)3)35-23(25(30)29(21)22)18-13-9-6-10-14-18/h5-16,23H,4,28H2,1-3H3/b19-15+/t23-/m1/s1
InChIKeyRBGMAAVOHVSXOT-QYAIIROKSA-N
MW490.58 g/mol
LogP3.26
Rot. Bonds6

About 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

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 (PubChem CID 28698019) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID28698019
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name6-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
SMILESCCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(=O)OC(C)C
InChIInChI=1S/C27H26N2O5S/c1-4-33-26(31)22-20(28)19(15-17-11-7-5-8-12-17)21-24(27(32)34-16(2)3)35-23(25(30)29(21)22)18-13-9-6-10-14-18/h5-16,23H,4,28H2,1-3H3/b19-15+/t23-/m1/s1
InChIKeyRBGMAAVOHVSXOT-QYAIIROKSA-N
XLogP3.26
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 28748631
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 (8E)-7-amino-3-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
CID 17060802
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
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
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
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
diethyl 5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2968682
propan-2-yl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3319524
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl 5-amino-2-benzylidene-8-cyano-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3772907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is RBGMAAVOHVSXOT-QYAIIROKSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-4-33-26(31)22-20(28)19(15-17-11-7-5-8-12-17)21-24(27(32)34-16(2)3)35-23(25(30)29(21)22)18-13-9-6-10-14-18/h5-16,23H,4,28H2,1-3H3/b19-15+/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.58 g/mol, XLogP of 3.26, 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 (3R,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 28698019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).