ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate

C19H16ClNO5S — CID 72735822

IUPACethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate
SMILESCCOC(=O)C1=CC2c3cc(Cl)ccc3OS(=O)(=O)N2C1c1ccccc1
InChIInChI=1S/C19H16ClNO5S/c1-2-25-19(22)15-11-16-14-10-13(20)8-9-17(14)26-27(23,24)21(16)18(15)12-6-4-3-5-7-12/h3-11,16,18H,2H2,1H3
InChIKeyFXLNQNAMTYWPMJ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.56
Rot. Bonds3

About ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate

ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate (PubChem CID 72735822) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate
PubChem CID72735822
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Nameethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate
SMILESCCOC(=O)C1=CC2c3cc(Cl)ccc3OS(=O)(=O)N2C1c1ccccc1
InChIInChI=1S/C19H16ClNO5S/c1-2-25-19(22)15-11-16-14-10-13(20)8-9-17(14)26-27(23,24)21(16)18(15)12-6-4-3-5-7-12/h3-11,16,18H,2H2,1H3
InChIKeyFXLNQNAMTYWPMJ-UHFFFAOYSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate?
The IUPAC name of ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate (CID 72735822) is ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate.
What is the SMILES notation for ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate?
The canonical SMILES for ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate is CCOC(=O)C1=CC2c3cc(Cl)ccc3OS(=O)(=O)N2C1c1ccccc1.
What is the InChIKey of ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate?
The InChIKey is FXLNQNAMTYWPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c1-2-25-19(22)15-11-16-14-10-13(20)8-9-17(14)26-27(23,24)21(16)18(15)12-6-4-3-5-7-12/h3-11,16,18H,2H2,1H3.
What are the key properties of ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate?
ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate has a molecular weight of 405.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate is sourced from PubChem (CID 72735822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).