3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid

C13H15NO3S — CID 116994620

IUPAC3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
SMILESCC1(C)Sc2cc(CCC(=O)O)ccc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-13(2)12(17)14-9-5-3-8(4-6-11(15)16)7-10(9)18-13/h3,5,7H,4,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPUCLCVCRPNBTLS-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.53
Rot. Bonds3

About 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid

3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid (PubChem CID 116994620) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
PubChem CID116994620
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
SMILESCC1(C)Sc2cc(CCC(=O)O)ccc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-13(2)12(17)14-9-5-3-8(4-6-11(15)16)7-10(9)18-13/h3,5,7H,4,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPUCLCVCRPNBTLS-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid (CID 116994620) is 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid is CC1(C)Sc2cc(CCC(=O)O)ccc2NC1=O.
What is the InChIKey of 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid?
The InChIKey is PUCLCVCRPNBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)12(17)14-9-5-3-8(4-6-11(15)16)7-10(9)18-13/h3,5,7H,4,6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid?
3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid is sourced from PubChem (CID 116994620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).