methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate

C10H9NO5S — CID 115095731

IUPACmethyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NCC(=O)S2(=O)=O
InChIInChI=1S/C10H9NO5S/c1-16-10(13)6-3-2-4-7-9(6)11-5-8(12)17(7,14)15/h2-4,11H,5H2,1H3
InChIKeyPQZFRVLWXQRQOO-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.20
Rot. Bonds1

About methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate

methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate (PubChem CID 115095731) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate
PubChem CID115095731
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Namemethyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NCC(=O)S2(=O)=O
InChIInChI=1S/C10H9NO5S/c1-16-10(13)6-3-2-4-7-9(6)11-5-8(12)17(7,14)15/h2-4,11H,5H2,1H3
InChIKeyPQZFRVLWXQRQOO-UHFFFAOYSA-N
XLogP0.20
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate 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

methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
CID 115095848
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
CID 115098661
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate?
The IUPAC name of methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate (CID 115095731) is methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate.
What is the SMILES notation for methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate?
The canonical SMILES for methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate is COC(=O)c1cccc2c1NCC(=O)S2(=O)=O.
What is the InChIKey of methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate?
The InChIKey is PQZFRVLWXQRQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-16-10(13)6-3-2-4-7-9(6)11-5-8(12)17(7,14)15/h2-4,11H,5H2,1H3.
What are the key properties of methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate?
methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate has a molecular weight of 255.25 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate is sourced from PubChem (CID 115095731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).