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

C15H15NO3S — CID 115419497

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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Related Compounds

2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
CID 112741818
3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid
CID 43286909
(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
CID 101030638
3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 82027992
3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
CID 692911
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
CID 115419351
3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]propanoic acid;hydrochloride
CID 167978691
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383

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).