5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid

C10H11NO4S — CID 84629996

IUPAC5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
SMILESCc1cccc2c1NC(C(=O)O)CS2(=O)=O
InChIInChI=1S/C10H11NO4S/c1-6-3-2-4-8-9(6)11-7(10(12)13)5-16(8,14)15/h2-4,7,11H,5H2,1H3,(H,12,13)
InChIKeyZGCFRNHWVAQYPG-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.65
Rot. Bonds1

About 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid

5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid (PubChem CID 84629996) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
PubChem CID84629996
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
SMILESCc1cccc2c1NC(C(=O)O)CS2(=O)=O
InChIInChI=1S/C10H11NO4S/c1-6-3-2-4-8-9(6)11-7(10(12)13)5-16(8,14)15/h2-4,7,11H,5H2,1H3,(H,12,13)
InChIKeyZGCFRNHWVAQYPG-UHFFFAOYSA-N
XLogP0.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84644837
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84634983
(2S)-4-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 124706559
5-chloro-3-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84632115
4-methyl-2,3-dihydro-1H-indole-2-carboxylic acid;hydrochloride
CID 127264904
5-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
CID 14185060
8-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 82276220
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135103416
5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644763
(2R)-8-chloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 96613428
2-(2-chloro-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 68636272
7-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 115015319

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid (CID 84629996) is 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid is Cc1cccc2c1NC(C(=O)O)CS2(=O)=O.
What is the InChIKey of 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The InChIKey is ZGCFRNHWVAQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-6-3-2-4-8-9(6)11-7(10(12)13)5-16(8,14)15/h2-4,7,11H,5H2,1H3,(H,12,13).
What are the key properties of 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 84629996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).