2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid

C24H23N2O3S+ — CID 22950169

IUPAC2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
SMILESCC[n+]1c(/C=C/C=C2\Sc3cc(OC)ccc3N2CC(=O)O)ccc2ccccc21
InChIInChI=1S/C24H22N2O3S/c1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23/h4-15H,3,16H2,1-2H3/p+1
InChIKeyIDAWTPYNBOJESH-UHFFFAOYSA-O
MW419.53 g/mol
LogP4.71
Rot. Bonds6

About 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid

2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 22950169) has the molecular formula C24H23N2O3S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
PubChem CID22950169
Molecular FormulaC24H23N2O3S+
Molecular Weight419.53 g/mol
Exact Mass419.14
IUPAC Name2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
SMILESCC[n+]1c(/C=C/C=C2\Sc3cc(OC)ccc3N2CC(=O)O)ccc2ccccc21
InChIInChI=1S/C24H22N2O3S/c1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23/h4-15H,3,16H2,1-2H3/p+1
InChIKeyIDAWTPYNBOJESH-UHFFFAOYSA-O
XLogP4.71
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 18730335
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
2-[2-[3-[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 102573652
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid
CID 71129440
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
CID 10984469
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 45488287
3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid (CID 22950169) is 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid is CC[n+]1c(/C=C/C=C2\Sc3cc(OC)ccc3N2CC(=O)O)ccc2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is IDAWTPYNBOJESH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O3S/c1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23/h4-15H,3,16H2,1-2H3/p+1.
What are the key properties of 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?
2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 22950169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).