2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid

C11H15NO2S — CID 82115074

IUPAC2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESCC(Cc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-7(11(13)14)6-10-12-8-4-2-3-5-9(8)15-10/h7H,2-6H2,1H3,(H,13,14)
InChIKeyZJIUMUDJAGPUQW-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid

2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 82115074) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID82115074
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
SMILESCC(Cc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-7(11(13)14)6-10-12-8-4-2-3-5-9(8)15-10/h7H,2-6H2,1H3,(H,13,14)
InChIKeyZJIUMUDJAGPUQW-UHFFFAOYSA-N
XLogP2.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
CID 82117267
2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122008419
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-2-amine
CID 62646241
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
N-(3-methylbutyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388612
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
2-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 58541380
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
2-methyl-3-(5,6,7,8-tetrahydroquinoxalin-2-yl)propanoic acid
CID 83837741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid (CID 82115074) is 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is CC(Cc1nc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is ZJIUMUDJAGPUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7(11(13)14)6-10-12-8-4-2-3-5-9(8)15-10/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid?
2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 82115074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).