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

C21H15N2S+ — CID 164613357

IUPAC2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESC[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C21H15N2S/c1-23-13-15-6-2-3-7-16(15)17-12-14(10-11-19(17)23)21-22-18-8-4-5-9-20(18)24-21/h2-13H,1H3/q+1
InChIKeyOVJCRBMDRFNIIH-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.09
Rot. Bonds1

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

2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (PubChem CID 164613357) has the molecular formula C21H15N2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
PubChem CID164613357
Molecular FormulaC21H15N2S+
Molecular Weight327.43 g/mol
Exact Mass327.10
IUPAC Name2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESC[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C21H15N2S/c1-23-13-15-6-2-3-7-16(15)17-12-14(10-11-19(17)23)21-22-18-8-4-5-9-20(18)24-21/h2-13H,1H3/q+1
InChIKeyOVJCRBMDRFNIIH-UHFFFAOYSA-N
XLogP5.09
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.09
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-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (CID 164613357) is 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is C[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The InChIKey is OVJCRBMDRFNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2S/c1-23-13-15-6-2-3-7-16(15)17-12-14(10-11-19(17)23)21-22-18-8-4-5-9-20(18)24-21/h2-13H,1H3/q+1.
What are the key properties of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole has a molecular weight of 327.43 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 164613357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).