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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate
CID 101356228
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139038220
methyl 1-phenyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 106820599
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
CID 101479721
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083

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).