methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate

C11H9NO3S — CID 176539202

IUPACmethyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=C=O)CS2
InChIInChI=1S/C11H9NO3S/c1-15-11(14)7-2-3-10-9(4-7)12-8(5-13)6-16-10/h2-4,12H,6H2,1H3
InChIKeyNQZPXJHMKYHEHQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.71
Rot. Bonds1

About methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate

methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 176539202) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate
PubChem CID176539202
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Namemethyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=C=O)CS2
InChIInChI=1S/C11H9NO3S/c1-15-11(14)7-2-3-10-9(4-7)12-8(5-13)6-16-10/h2-4,12H,6H2,1H3
InChIKeyNQZPXJHMKYHEHQ-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 4247470
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate (CID 176539202) is methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=C=O)CS2.
What is the InChIKey of methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is NQZPXJHMKYHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-15-11(14)7-2-3-10-9(4-7)12-8(5-13)6-16-10/h2-4,12H,6H2,1H3.
What are the key properties of methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate?
methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 176539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).