6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid

C10H9F2NO3S — CID 175318934

IUPAC6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid
SMILESO=C(O)N1CCSc2ccc(OC(F)F)cc21
InChIInChI=1S/C10H9F2NO3S/c11-9(12)16-6-1-2-8-7(5-6)13(10(14)15)3-4-17-8/h1-2,5,9H,3-4H2,(H,14,15)
InChIKeyMJMFTZZBPKZGEA-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.88
Rot. Bonds2

About 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid

6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid (PubChem CID 175318934) has the molecular formula C10H9F2NO3S and a molecular weight of 261.25 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid
PubChem CID175318934
Molecular FormulaC10H9F2NO3S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid
SMILESO=C(O)N1CCSc2ccc(OC(F)F)cc21
InChIInChI=1S/C10H9F2NO3S/c11-9(12)16-6-1-2-8-7(5-6)13(10(14)15)3-4-17-8/h1-2,5,9H,3-4H2,(H,14,15)
InChIKeyMJMFTZZBPKZGEA-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(difluoromethoxy)-2,3-dihydroindole-1-carboxylic acid
CID 170431060
2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84629970
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 18289970
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 55589633
4-acetyl-N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283610
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104638050
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one
CID 78791813
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid?
The IUPAC name of 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid (CID 175318934) is 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid.
What is the SMILES notation for 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid?
The canonical SMILES for 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid is O=C(O)N1CCSc2ccc(OC(F)F)cc21.
What is the InChIKey of 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid?
The InChIKey is MJMFTZZBPKZGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3S/c11-9(12)16-6-1-2-8-7(5-6)13(10(14)15)3-4-17-8/h1-2,5,9H,3-4H2,(H,14,15).
What are the key properties of 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid?
6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid has a molecular weight of 261.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid is sourced from PubChem (CID 175318934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).