2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid

C13H13NO3S — CID 116994547

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid
SMILESCC1Sc2cc(C3CC3C(=O)O)ccc2NC1=O
InChIInChI=1S/C13H13NO3S/c1-6-12(15)14-10-3-2-7(4-11(10)18-6)8-5-9(8)13(16)17/h2-4,6,8-9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyUOXBQXYIBMQTHH-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.31
Rot. Bonds2

About 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid

2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid (PubChem CID 116994547) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid
PubChem CID116994547
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid
SMILESCC1Sc2cc(C3CC3C(=O)O)ccc2NC1=O
InChIInChI=1S/C13H13NO3S/c1-6-12(15)14-10-3-2-7(4-11(10)18-6)8-5-9(8)13(16)17/h2-4,6,8-9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyUOXBQXYIBMQTHH-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid (CID 116994547) is 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid is CC1Sc2cc(C3CC3C(=O)O)ccc2NC1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid?
The InChIKey is UOXBQXYIBMQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-6-12(15)14-10-3-2-7(4-11(10)18-6)8-5-9(8)13(16)17/h2-4,6,8-9H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid?
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116994547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).