dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate

C17H17NO5S — CID 102212996

IUPACdimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CN(c3ccccc3)S(=O)C=C2C1
InChIInChI=1S/C17H17NO5S/c1-22-15(19)17(16(20)23-2)8-12-10-18(14-6-4-3-5-7-14)24(21)11-13(12)9-17/h3-7,10-11H,8-9H2,1-2H3
InChIKeyXZGNXWOKJSDVEX-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.06
Rot. Bonds3

About dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate

dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate (PubChem CID 102212996) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate
PubChem CID102212996
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namedimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CN(c3ccccc3)S(=O)C=C2C1
InChIInChI=1S/C17H17NO5S/c1-22-15(19)17(16(20)23-2)8-12-10-18(14-6-4-3-5-7-14)24(21)11-13(12)9-17/h3-7,10-11H,8-9H2,1-2H3
InChIKeyXZGNXWOKJSDVEX-UHFFFAOYSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate (CID 102212996) is dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CN(c3ccccc3)S(=O)C=C2C1.
What is the InChIKey of dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate?
The InChIKey is XZGNXWOKJSDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-15(19)17(16(20)23-2)8-12-10-18(14-6-4-3-5-7-14)24(21)11-13(12)9-17/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate?
dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate is sourced from PubChem (CID 102212996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).