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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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).