4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

C12H13NO3S — CID 20888206

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
InChIKeyWGWDLAGXJZZRFY-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.99
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (PubChem CID 20888206) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
PubChem CID20888206
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
InChIKeyWGWDLAGXJZZRFY-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (CID 20888206) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The InChIKey is WGWDLAGXJZZRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 20888206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).