ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate

C19H17NO4S — CID 139182296

IUPACethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate
SMILESCCOC(=O)C1=CCN2[C@]1(c1ccccc1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-13-20-19(16,14-8-4-3-5-9-14)15-10-6-7-11-17(15)25(20,22)23/h3-12H,2,13H2,1H3/t19-/m1/s1
InChIKeyUQVAFNPEAGDRFO-LJQANCHMSA-N
MW355.42 g/mol
LogP2.44
Rot. Bonds3

About ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate

ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate (PubChem CID 139182296) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate
PubChem CID139182296
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate
SMILESCCOC(=O)C1=CCN2[C@]1(c1ccccc1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-13-20-19(16,14-8-4-3-5-9-14)15-10-6-7-11-17(15)25(20,22)23/h3-12H,2,13H2,1H3/t19-/m1/s1
InChIKeyUQVAFNPEAGDRFO-LJQANCHMSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate
CID 71480671
diethyl 1-methyl-2,2,6-triphenylpyridine-3,5-dicarboxylate
CID 138978052
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138978054
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
CID 134954690
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
CID 67856098
ethyl 3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 4162614
CID 158970570
CID 158970570
ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate
CID 124923893
ethyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10927413

Frequently Asked Questions

What is the IUPAC name of ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate?
The IUPAC name of ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate (CID 139182296) is ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate.
What is the SMILES notation for ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate?
The canonical SMILES for ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate is CCOC(=O)C1=CCN2[C@]1(c1ccccc1)c1ccccc1S2(=O)=O.
What is the InChIKey of ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate?
The InChIKey is UQVAFNPEAGDRFO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-13-20-19(16,14-8-4-3-5-9-14)15-10-6-7-11-17(15)25(20,22)23/h3-12H,2,13H2,1H3/t19-/m1/s1.
What are the key properties of ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate?
ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate is sourced from PubChem (CID 139182296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).