2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride

C27H24ClN3OS — CID 170842414

IUPAC2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])C[n+]1ccc(C=CC=C2Sc3ccc4ccccc4c3N2CC)c2ccccc21
InChIInChI=1S/C27H23N3OS.ClH/c1-2-30-26(32-24-15-14-19-8-3-4-11-22(19)27(24)30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23;/h3-17H,2,18H2,1H3,(H-,28,31);1H
InChIKeyUOCLSBOPNXAPHY-UHFFFAOYSA-N
MW474.03 g/mol
LogP5.53
Rot. Bonds5

About 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride

2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride (PubChem CID 170842414) has the molecular formula C27H24ClN3OS and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride
PubChem CID170842414
Molecular FormulaC27H24ClN3OS
Molecular Weight474.03 g/mol
Exact Mass473.13
IUPAC Name2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])C[n+]1ccc(C=CC=C2Sc3ccc4ccccc4c3N2CC)c2ccccc21
InChIInChI=1S/C27H23N3OS.ClH/c1-2-30-26(32-24-15-14-19-8-3-4-11-22(19)27(24)30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23;/h3-17H,2,18H2,1H3,(H-,28,31);1H
InChIKeyUOCLSBOPNXAPHY-UHFFFAOYSA-N
XLogP5.53
TPSA54.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
CID 170839910
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
CID 162340128
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
CID 10221888
2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate
CID 164820531
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride?
The IUPAC name of 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride (CID 170842414) is 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride.
What is the SMILES notation for 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride?
The canonical SMILES for 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride is Cl.[H]/N=C(\[O-])C[n+]1ccc(C=CC=C2Sc3ccc4ccccc4c3N2CC)c2ccccc21.
What is the InChIKey of 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride?
The InChIKey is UOCLSBOPNXAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS.ClH/c1-2-30-26(32-24-15-14-19-8-3-4-11-22(19)27(24)30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23;/h3-17H,2,18H2,1H3,(H-,28,31);1H.
What are the key properties of 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride?
2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride has a molecular weight of 474.03 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride is sourced from PubChem (CID 170842414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).