2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid

C12H13NO3S — CID 14922573

IUPAC2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
SMILESCc1ccc(C)c2c1NC(=O)C(CC(=O)O)S2
InChIInChI=1S/C12H13NO3S/c1-6-3-4-7(2)11-10(6)13-12(16)8(17-11)5-9(14)15/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyOOYPMNUVQWMGAZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.19
Rot. Bonds2

About 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid

2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (PubChem CID 14922573) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
PubChem CID14922573
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
SMILESCc1ccc(C)c2c1NC(=O)C(CC(=O)O)S2
InChIInChI=1S/C12H13NO3S/c1-6-3-4-7(2)11-10(6)13-12(16)8(17-11)5-9(14)15/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyOOYPMNUVQWMGAZ-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (CID 14922573) is 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid is Cc1ccc(C)c2c1NC(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid?
The InChIKey is OOYPMNUVQWMGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-6-3-4-7(2)11-10(6)13-12(16)8(17-11)5-9(14)15/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid?
2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid has a molecular weight of 251.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dimethyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 14922573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).