2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol

C24H25N2O2S+ — CID 73176251

IUPAC2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
SMILESCc1ccc2c(c1)SC(=CC=Cc1cc[n+](CCO)c3ccccc13)N2CCO
InChIInChI=1S/C24H25N2O2S/c1-18-9-10-22-23(17-18)29-24(26(22)14-16-28)8-4-5-19-11-12-25(13-15-27)21-7-3-2-6-20(19)21/h2-12,17,27-28H,13-16H2,1H3/q+1
InChIKeyTWUFEUDULVSMQU-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.89
Rot. Bonds6

About 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol

2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol (PubChem CID 73176251) has the molecular formula C24H25N2O2S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
PubChem CID73176251
Molecular FormulaC24H25N2O2S+
Molecular Weight405.54 g/mol
Exact Mass405.16
IUPAC Name2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
SMILESCc1ccc2c(c1)SC(=CC=Cc1cc[n+](CCO)c3ccccc13)N2CCO
InChIInChI=1S/C24H25N2O2S/c1-18-9-10-22-23(17-18)29-24(26(22)14-16-28)8-4-5-19-11-12-25(13-15-27)21-7-3-2-6-20(19)21/h2-12,17,27-28H,13-16H2,1H3/q+1
InChIKeyTWUFEUDULVSMQU-UHFFFAOYSA-N
XLogP3.89
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
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
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
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
2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44545321
3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol
CID 164820465
4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol
CID 167604342
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol (CID 73176251) is 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol is Cc1ccc2c(c1)SC(=CC=Cc1cc[n+](CCO)c3ccccc13)N2CCO.
What is the InChIKey of 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is TWUFEUDULVSMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2O2S/c1-18-9-10-22-23(17-18)29-24(26(22)14-16-28)8-4-5-19-11-12-25(13-15-27)21-7-3-2-6-20(19)21/h2-12,17,27-28H,13-16H2,1H3/q+1.
What are the key properties of 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol?
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 405.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 73176251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).