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3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid

C15H15NO3S — CID 115419497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid
SMILESCC1Cc2sc(=O)n(CCC(=O)O)c2-c2ccccc21
InChIInChI=1S/C15H15NO3S/c1-9-8-12-14(11-5-3-2-4-10(9)11)16(15(19)20-12)7-6-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyOJODBSOEDQTGQE-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.71
Rot. Bonds3

About 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid

3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid (PubChem CID 115419497) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid
PubChem CID115419497
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid
SMILESCC1Cc2sc(=O)n(CCC(=O)O)c2-c2ccccc21
InChIInChI=1S/C15H15NO3S/c1-9-8-12-14(11-5-3-2-4-10(9)11)16(15(19)20-12)7-6-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyOJODBSOEDQTGQE-UHFFFAOYSA-N
XLogP2.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid (CID 115419497) is 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid is CC1Cc2sc(=O)n(CCC(=O)O)c2-c2ccccc21.
What is the InChIKey of 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid?
The InChIKey is OJODBSOEDQTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-9-8-12-14(11-5-3-2-4-10(9)11)16(15(19)20-12)7-6-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid?
3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid is sourced from PubChem (CID 115419497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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