dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

C24H20N2O5S — CID 28748631

IUPACdimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCOC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccccc2)S1
InChIInChI=1S/C24H20N2O5S/c1-30-23(28)19-17(25)16(13-14-9-5-3-6-10-14)18-21(24(29)31-2)32-20(22(27)26(18)19)15-11-7-4-8-12-15/h3-13,20H,25H2,1-2H3/b16-13+/t20-/m0/s1
InChIKeyHLJCUHJSTBCFRP-YFIXDKARSA-N
MW448.50 g/mol
LogP2.10
Rot. Bonds4

About dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (PubChem CID 28748631) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID28748631
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namedimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCOC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccccc2)S1
InChIInChI=1S/C24H20N2O5S/c1-30-23(28)19-17(25)16(13-14-9-5-3-6-10-14)18-21(24(29)31-2)32-20(22(27)26(18)19)15-11-7-4-8-12-15/h3-13,20H,25H2,1-2H3/b16-13+/t20-/m0/s1
InChIKeyHLJCUHJSTBCFRP-YFIXDKARSA-N
XLogP2.10
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.10
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
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
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
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 (8E)-7-amino-6-(benzenesulfonyl)-3-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1-carboxylate
CID 17060902
dimethyl (2Z)-5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 6141149
dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4528694
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
methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 28928797
methyl (6S)-2-amino-6-phenyl-6H-1,3,4-thiadiazine-5-carboxylate
CID 40541038
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
CID 164681202

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The IUPAC name of dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (CID 28748631) is dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.
What is the SMILES notation for dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The canonical SMILES for dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is COC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccccc2)S1.
What is the InChIKey of dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The InChIKey is HLJCUHJSTBCFRP-YFIXDKARSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-23(28)19-17(25)16(13-14-9-5-3-6-10-14)18-21(24(29)31-2)32-20(22(27)26(18)19)15-11-7-4-8-12-15/h3-13,20H,25H2,1-2H3/b16-13+/t20-/m0/s1.
What are the key properties of dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,8E)-7-amino-8-benzylidene-4-oxo-3-phenylpyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 28748631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).