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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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).