methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C10H9NO3S — CID 699501

IUPACmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H9NO3S/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKeyUFSVRHNRNVVBJR-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.52
Rot. Bonds1

About methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 699501) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID699501
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H9NO3S/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKeyUFSVRHNRNVVBJR-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
4-(Propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
CID 2215875
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008
methyl 3-oxo-2-piperidin-1-yl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3240502
3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
CID 3240735
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
CID 3242193

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 699501) is methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is UFSVRHNRNVVBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).