5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol

C20H17N2O2S+ — CID 135534599

IUPAC5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(O)c3ncccc13)[n+]2C
InChIInChI=1S/C20H16N2O2S/c1-22-16-8-7-14(24-2)12-18(16)25-19(22)10-6-13-5-9-17(23)20-15(13)4-3-11-21-20/h3-12H,1-2H3/p+1
InChIKeyNYEGDFUEJKWYBU-UHFFFAOYSA-O
MW349.44 g/mol
LogP4.16
Rot. Bonds3

About 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol

5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol (PubChem CID 135534599) has the molecular formula C20H17N2O2S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol
PubChem CID135534599
Molecular FormulaC20H17N2O2S+
Molecular Weight349.44 g/mol
Exact Mass349.10
IUPAC Name5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(O)c3ncccc13)[n+]2C
InChIInChI=1S/C20H16N2O2S/c1-22-16-8-7-14(24-2)12-18(16)25-19(22)10-6-13-5-9-17(23)20-15(13)4-3-11-21-20/h3-12H,1-2H3/p+1
InChIKeyNYEGDFUEJKWYBU-UHFFFAOYSA-O
XLogP4.16
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
(E)-5-(2-(2-methylbenzo[d]thiazol-6-yl)hydrazono)quinolin-8(5H)-one
CID 3676178
5-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]quinolin-8-ol
CID 1502267
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 10275591
(I+/-R)-I+/--[[4-[(2-Benzothiazolylmethyl)amino]-1-piperidinyl]methyl]-6-methoxy-4-quinolinemethanol
CID 44535246
5-Fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-ol
CID 134182456
1-[[2-Fluoro-4-(8-methoxythieno[2,3-c]quinolin-9-yl)phenyl]methyl]pyrrolidin-3-ol
CID 141424180
6-Butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole
CID 145443729
2-Methyl-4-[3-methyl-6-(trifluoromethoxy)quinolin-4-yl]oxy-1,3-benzothiazole
CID 166455968

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol?
The IUPAC name of 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol (CID 135534599) is 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol.
What is the SMILES notation for 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol?
The canonical SMILES for 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol is COc1ccc2c(c1)sc(/C=C/c1ccc(O)c3ncccc13)[n+]2C.
What is the InChIKey of 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol?
The InChIKey is NYEGDFUEJKWYBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N2O2S/c1-22-16-8-7-14(24-2)12-18(16)25-19(22)10-6-13-5-9-17(23)20-15(13)4-3-11-21-20/h3-12H,1-2H3/p+1.
What are the key properties of 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol?
5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol has a molecular weight of 349.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol is sourced from PubChem (CID 135534599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).