7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C11H12FNO2S — CID 84630005

IUPAC7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCC1C(C(=O)O)Sc2cc(F)ccc2N1C
InChIInChI=1S/C11H12FNO2S/c1-6-10(11(14)15)16-9-5-7(12)3-4-8(9)13(6)2/h3-6,10H,1-2H3,(H,14,15)
InChIKeySZMVRXGQCHENLY-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.21
Rot. Bonds1

About 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84630005) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84630005
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCC1C(C(=O)O)Sc2cc(F)ccc2N1C
InChIInChI=1S/C11H12FNO2S/c1-6-10(11(14)15)16-9-5-7(12)3-4-8(9)13(6)2/h3-6,10H,1-2H3,(H,14,15)
InChIKeySZMVRXGQCHENLY-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine-10-propanoic acid
CID 352307
2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
CID 645976
3-(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid
CID 4962659
Methyl phenothiazinepropionate
CID 368244
Sodium 4-ethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 23678320
2H-1,4-Benzothiazine-2-carboxylic acid, 3,4-dihydro-4-ethyl-, ethyl ester, hydrochloride
CID 24835391
4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 20888206
2-Fluoro-4-isopropyl-1,4-benzothiazin-3-one
CID 11042401
3-(2,3-Dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid
CID 20888310
Methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 13425070
10-Phenothiazinyl-propionic acid
CID 14922577
Sodium 3-(phenothiazin-10-yl)propionate
CID 129864950

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84630005) is 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CC1C(C(=O)O)Sc2cc(F)ccc2N1C.
What is the InChIKey of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is SZMVRXGQCHENLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-6-10(11(14)15)16-9-5-7(12)3-4-8(9)13(6)2/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84630005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).