2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate

C25H23ClN2OS — CID 164820493

IUPAC2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate
SMILESCC[n+]1ccc(/C=C/C=C/C=C2\Sc3ccccc3N2CC[O-])c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN2OS/c1-2-27-15-14-19(21-13-12-20(26)18-23(21)27)8-4-3-5-11-25-28(16-17-29)22-9-6-7-10-24(22)30-25/h3-15,18H,2,16-17H2,1H3
InChIKeyCHBVHIQYEXTLFS-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.18
Rot. Bonds6

About 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate

2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate (PubChem CID 164820493) has the molecular formula C25H23ClN2OS and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate.

Molecular Properties

Compound Name2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate
PubChem CID164820493
Molecular FormulaC25H23ClN2OS
Molecular Weight434.99 g/mol
Exact Mass434.12
IUPAC Name2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate
SMILESCC[n+]1ccc(/C=C/C=C/C=C2\Sc3ccccc3N2CC[O-])c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN2OS/c1-2-27-15-14-19(21-13-12-20(26)18-23(21)27)8-4-3-5-11-25-28(16-17-29)22-9-6-7-10-24(22)30-25/h3-15,18H,2,16-17H2,1H3
InChIKeyCHBVHIQYEXTLFS-UHFFFAOYSA-N
XLogP5.18
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44545321
2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate
CID 174152235
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 164820468
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
CID 164820530
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 88731801
2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 164820499
2-[2-[3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 174152247
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164820490

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate?
The IUPAC name of 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate (CID 164820493) is 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate.
What is the SMILES notation for 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate?
The canonical SMILES for 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate is CC[n+]1ccc(/C=C/C=C/C=C2\Sc3ccccc3N2CC[O-])c2ccc(Cl)cc21.
What is the InChIKey of 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate?
The InChIKey is CHBVHIQYEXTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2OS/c1-2-27-15-14-19(21-13-12-20(26)18-23(21)27)8-4-3-5-11-25-28(16-17-29)22-9-6-7-10-24(22)30-25/h3-15,18H,2,16-17H2,1H3.
What are the key properties of 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate?
2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate has a molecular weight of 434.99 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate is sourced from PubChem (CID 164820493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).