3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C18H22NO3S+ — CID 54219340

IUPAC3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESCCOC=C(C)C=Cc1sc2cc(C)ccc2[n+]1CCC(=O)O
InChIInChI=1S/C18H21NO3S/c1-4-22-12-14(3)6-8-17-19(10-9-18(20)21)15-7-5-13(2)11-16(15)23-17/h5-8,11-12H,4,9-10H2,1-3H3/p+1
InChIKeyQBLDKINLWQGXHL-UHFFFAOYSA-O
MW332.45 g/mol
LogP3.93
Rot. Bonds7

About 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 54219340) has the molecular formula C18H22NO3S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
PubChem CID54219340
Molecular FormulaC18H22NO3S+
Molecular Weight332.45 g/mol
Exact Mass332.13
IUPAC Name3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESCCOC=C(C)C=Cc1sc2cc(C)ccc2[n+]1CCC(=O)O
InChIInChI=1S/C18H21NO3S/c1-4-22-12-14(3)6-8-17-19(10-9-18(20)21)15-7-5-13(2)11-16(15)23-17/h5-8,11-12H,4,9-10H2,1-3H3/p+1
InChIKeyQBLDKINLWQGXHL-UHFFFAOYSA-O
XLogP3.93
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 54219340) is 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid is CCOC=C(C)C=Cc1sc2cc(C)ccc2[n+]1CCC(=O)O.
What is the InChIKey of 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The InChIKey is QBLDKINLWQGXHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO3S/c1-4-22-12-14(3)6-8-17-19(10-9-18(20)21)15-7-5-13(2)11-16(15)23-17/h5-8,11-12H,4,9-10H2,1-3H3/p+1.
What are the key properties of 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 332.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxy-3-methylbuta-1,3-dienyl)-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 54219340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).