2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole

C22H17N2OS+ — CID 164618049

IUPAC2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1
InChIInChI=1S/C22H17N2OS/c1-24-13-15-7-9-16(25-2)12-17(15)18-11-14(8-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1
InChIKeyOKOUOMLTQKAIGG-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.10
Rot. Bonds2

About 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole

2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (PubChem CID 164618049) has the molecular formula C22H17N2OS+ and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
PubChem CID164618049
Molecular FormulaC22H17N2OS+
Molecular Weight357.46 g/mol
Exact Mass357.11
IUPAC Name2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1
InChIInChI=1S/C22H17N2OS/c1-24-13-15-7-9-16(25-2)12-17(15)18-11-14(8-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1
InChIKeyOKOUOMLTQKAIGG-UHFFFAOYSA-N
XLogP5.10
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
4-(6-Methoxynaphthalen-2-yl)-2-pyridin-3-yl-1,3-thiazole
CID 2347621
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
6-Methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006266
2-(3,5-Dimethoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-methyl-3-thiophen-2-ylindole
CID 44142639
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70685656
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155530104
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155548392

Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (CID 164618049) is 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is COc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.
What is the InChIKey of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The InChIKey is OKOUOMLTQKAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2OS/c1-24-13-15-7-9-16(25-2)12-17(15)18-11-14(8-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1.
What are the key properties of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole has a molecular weight of 357.46 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 164618049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).