2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride

C22H17ClN2S — CID 164619334

IUPAC2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-]
InChIInChI=1S/C22H17N2S.ClH/c1-14-7-8-16-13-24(2)20-10-9-15(12-18(20)17(16)11-14)22-23-19-5-3-4-6-21(19)25-22;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyVXQSHDCQFKITMC-UHFFFAOYSA-M
MW376.91 g/mol
LogP2.41
Rot. Bonds1

About 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride

2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (PubChem CID 164619334) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
PubChem CID164619334
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-]
InChIInChI=1S/C22H17N2S.ClH/c1-14-7-8-16-13-24(2)20-10-9-15(12-18(20)17(16)11-14)22-23-19-5-3-4-6-21(19)25-22;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyVXQSHDCQFKITMC-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The IUPAC name of 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (CID 164619334) is 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.
What is the SMILES notation for 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The canonical SMILES for 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is Cc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-].
What is the InChIKey of 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The InChIKey is VXQSHDCQFKITMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2S.ClH/c1-14-7-8-16-13-24(2)20-10-9-15(12-18(20)17(16)11-14)22-23-19-5-3-4-6-21(19)25-22;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
2-(5,9-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-(5,9-dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is sourced from PubChem (CID 164619334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).