3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

C12H14NO3S+ — CID 793048

IUPAC3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
SMILESCOc1ccc2sc(C)[n+](CCC(=O)O)c2c1
InChIInChI=1S/C12H13NO3S/c1-8-13(6-5-12(14)15)10-7-9(16-2)3-4-11(10)17-8/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyMFCKADSULAZYFQ-UHFFFAOYSA-O
MW252.31 g/mol
LogP1.98
Rot. Bonds4

About 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid (PubChem CID 793048) has the molecular formula C12H14NO3S+ and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
PubChem CID793048
Molecular FormulaC12H14NO3S+
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
SMILESCOc1ccc2sc(C)[n+](CCC(=O)O)c2c1
InChIInChI=1S/C12H13NO3S/c1-8-13(6-5-12(14)15)10-7-9(16-2)3-4-11(10)17-8/h3-4,7H,5-6H2,1-2H3/p+1
InChIKeyMFCKADSULAZYFQ-UHFFFAOYSA-O
XLogP1.98
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 54146344
[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
CID 68879317
3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
CID 6610596
2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
CID 171152065
3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 87924778
3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 119191265
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207244
2-(6-methoxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 83912133
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
CID 18331025

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid (CID 793048) is 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid is COc1ccc2sc(C)[n+](CCC(=O)O)c2c1.
What is the InChIKey of 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
The InChIKey is MFCKADSULAZYFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO3S/c1-8-13(6-5-12(14)15)10-7-9(16-2)3-4-11(10)17-8/h3-4,7H,5-6H2,1-2H3/p+1.
What are the key properties of 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid?
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid is sourced from PubChem (CID 793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).