3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

C12H14NO2S+ — CID 54146344

IUPAC3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
SMILESCc1ccc2c(c1)sc(C)[n+]2CCC(=O)O
InChIInChI=1S/C12H13NO2S/c1-8-3-4-10-11(7-8)16-9(2)13(10)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyOEQMXLBOLCHKBL-UHFFFAOYSA-O
MW236.32 g/mol
LogP2.28
Rot. Bonds3

About 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid (PubChem CID 54146344) has the molecular formula C12H14NO2S+ and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
PubChem CID54146344
Molecular FormulaC12H14NO2S+
Molecular Weight236.32 g/mol
Exact Mass236.07
IUPAC Name3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
SMILESCc1ccc2c(c1)sc(C)[n+]2CCC(=O)O
InChIInChI=1S/C12H13NO2S/c1-8-3-4-10-11(7-8)16-9(2)13(10)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyOEQMXLBOLCHKBL-UHFFFAOYSA-O
XLogP2.28
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
CID 20721795
3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 54219340
2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 140958351
3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid
CID 59923347
3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
CID 102058070
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 154505042

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The IUPAC name of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid (CID 54146344) is 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The canonical SMILES for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid is Cc1ccc2c(c1)sc(C)[n+]2CCC(=O)O.
What is the InChIKey of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The InChIKey is OEQMXLBOLCHKBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO2S/c1-8-3-4-10-11(7-8)16-9(2)13(10)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1.
What are the key properties of 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid has a molecular weight of 236.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid is sourced from PubChem (CID 54146344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).