2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride

C22H17ClN2S — CID 164616393

IUPAC2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c12.[Cl-]
InChIInChI=1S/C22H17N2S.ClH/c1-14-6-5-7-16-13-24(2)19-11-10-15(12-17(19)21(14)16)22-23-18-8-3-4-9-20(18)25-22;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyAGFCDBWDKLMUGW-UHFFFAOYSA-M
MW376.91 g/mol
LogP2.41
Rot. Bonds1

About 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride

2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (PubChem CID 164616393) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
PubChem CID164616393
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c12.[Cl-]
InChIInChI=1S/C22H17N2S.ClH/c1-14-6-5-7-16-13-24(2)19-11-10-15(12-17(19)21(14)16)22-23-18-8-3-4-9-20(18)25-22;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyAGFCDBWDKLMUGW-UHFFFAOYSA-M
XLogP2.41
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-(4-(Dimethylamino)phenyl)ethenyl)-1-methylnaphtho(1,2-d)(1,3)thiazol-1-ium iodide
CID 6433478
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)thiazole
CID 10087576
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyridin-2-yl)thiazole
CID 11546121
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyridin-3-yl)thiazole
CID 11633028
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyridin-4-yl)thiazole
CID 11690171
6-Isopropyl-8-(3-(2-(4-(methylsulfonyl)phenyl)-2-(thiazol-2-yl)vinyl)phenyl)quinoline
CID 22083724
4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
Dercitin
CID 130774
4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467
1-ethyl-2-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-6-methylquinolinium
CID 16193145
Benzothiazolium, 3-(1-naphthalenylmethyl)-, bromide
CID 2843279

Frequently Asked Questions

What is the IUPAC name of 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The IUPAC name of 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (CID 164616393) is 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.
What is the SMILES notation for 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The canonical SMILES for 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is Cc1cccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c12.[Cl-].
What is the InChIKey of 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The InChIKey is AGFCDBWDKLMUGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2S.ClH/c1-14-6-5-7-16-13-24(2)19-11-10-15(12-17(19)21(14)16)22-23-18-8-3-4-9-20(18)25-22;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride has a molecular weight of 376.91 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,10-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is sourced from PubChem (CID 164616393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).