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

C15H15NO2S — CID 112741818

IUPAC2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
SMILESCC1Cc2sc(C(C)C(=O)O)nc2-c2ccccc21
InChIInChI=1S/C15H15NO2S/c1-8-7-12-13(11-6-4-3-5-10(8)11)16-14(19-12)9(2)15(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyPDDJXHICNNXSOH-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.66
Rot. Bonds2

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

2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid (PubChem CID 112741818) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
PubChem CID112741818
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
SMILESCC1Cc2sc(C(C)C(=O)O)nc2-c2ccccc21
InChIInChI=1S/C15H15NO2S/c1-8-7-12-13(11-6-4-3-5-10(8)11)16-14(19-12)9(2)15(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyPDDJXHICNNXSOH-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419349
2,2-dimethyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419355
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline
CID 115419375
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
CID 115419351
5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419359
2-cyclopropyl-6-methyl-5,6-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 116533757
6-methyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinazoline
CID 102255496
3-(5-methyl-2-oxo-4,5-dihydrobenzo[e][1,3]benzothiazol-1-yl)propanoic acid
CID 115419497
ethyl 2,6-dimethyl-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 115917517
(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
CID 101030638
2,4-dichloro-6-methyl-5,6-dihydrobenzo[h]quinazoline
CID 115420771
1-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)ethanamine
CID 61336636

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid?
The IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid (CID 112741818) is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid is CC1Cc2sc(C(C)C(=O)O)nc2-c2ccccc21.
What is the InChIKey of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid?
The InChIKey is PDDJXHICNNXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-8-7-12-13(11-6-4-3-5-10(8)11)16-14(19-12)9(2)15(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid?
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 112741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).