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

C10H8NO3S- — CID 4116383

IUPAC4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCN1C(=O)CSc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C10H9NO3S/c1-11-7-4-6(10(13)14)2-3-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)/p-1
InChIKeyJHMLWQWKVSDFLZ-UHFFFAOYSA-M
MW222.24 g/mol
LogP0.12
Rot. Bonds1

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

4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 4116383) has the molecular formula C10H8NO3S- and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID4116383
Molecular FormulaC10H8NO3S-
Molecular Weight222.24 g/mol
Exact Mass222.02
IUPAC Name4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCN1C(=O)CSc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C10H9NO3S/c1-11-7-4-6(10(13)14)2-3-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)/p-1
InChIKeyJHMLWQWKVSDFLZ-UHFFFAOYSA-M
XLogP0.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809
4-methyl-6-[2-(methylamino)ethyl]-1,4-benzothiazin-3-one
CID 117043792
2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
CID 162521393
4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 162521309
4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616168
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
N-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)-2,3-dihydroindole-1-carboxamide
CID 3235768
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339807

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (CID 4116383) is 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is CN1C(=O)CSc2ccc(C(=O)[O-])cc21.
What is the InChIKey of 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is JHMLWQWKVSDFLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3S/c1-11-7-4-6(10(13)14)2-3-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4116383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).