4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid

C12H11NO4S — CID 10445555

IUPAC4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid
SMILESCn1c(=O)sc2cc(C(=O)CCC(=O)O)ccc21
InChIInChI=1S/C12H11NO4S/c1-13-8-3-2-7(6-10(8)18-12(13)17)9(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyWMLPAWGOBASAQI-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.65
Rot. Bonds4

About 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid

4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid (PubChem CID 10445555) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid
PubChem CID10445555
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid
SMILESCn1c(=O)sc2cc(C(=O)CCC(=O)O)ccc21
InChIInChI=1S/C12H11NO4S/c1-13-8-3-2-7(6-10(8)18-12(13)17)9(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyWMLPAWGOBASAQI-UHFFFAOYSA-N
XLogP1.65
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid (CID 10445555) is 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid is Cn1c(=O)sc2cc(C(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid?
The InChIKey is WMLPAWGOBASAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-13-8-3-2-7(6-10(8)18-12(13)17)9(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid?
4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 10445555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).