4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid

C12H11NO6S3 — CID 70436338

IUPAC4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc2nc(SOC(=O)CCC(=O)O)sc2c1
InChIInChI=1S/C12H11NO6S3/c1-22(17,18)7-2-3-8-9(6-7)20-12(13-8)21-19-11(16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUDWRHVAPEIARMY-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.11
Rot. Bonds6

About 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid

4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid (PubChem CID 70436338) has the molecular formula C12H11NO6S3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid
PubChem CID70436338
Molecular FormulaC12H11NO6S3
Molecular Weight361.42 g/mol
Exact Mass360.97
IUPAC Name4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc2nc(SOC(=O)CCC(=O)O)sc2c1
InChIInChI=1S/C12H11NO6S3/c1-22(17,18)7-2-3-8-9(6-7)20-12(13-8)21-19-11(16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUDWRHVAPEIARMY-UHFFFAOYSA-N
XLogP2.11
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid (CID 70436338) is 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid is CS(=O)(=O)c1ccc2nc(SOC(=O)CCC(=O)O)sc2c1.
What is the InChIKey of 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid?
The InChIKey is UDWRHVAPEIARMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S3/c1-22(17,18)7-2-3-8-9(6-7)20-12(13-8)21-19-11(16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid?
4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 70436338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).