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

C21H15ClN2S — CID 164613356

IUPAC2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESC[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21.[Cl-]
InChIInChI=1S/C21H15N2S.ClH/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;1H/q+1;/p-1
InChIKeyMHKHIVLOUWZTID-UHFFFAOYSA-M
MW362.89 g/mol
LogP2.10
Rot. Bonds1

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

2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (PubChem CID 164613356) has the molecular formula C21H15ClN2S and a molecular weight of 362.89 g/mol. Its IUPAC name is 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
PubChem CID164613356
Molecular FormulaC21H15ClN2S
Molecular Weight362.89 g/mol
Exact Mass362.06
IUPAC Name2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESC[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21.[Cl-]
InChIInChI=1S/C21H15N2S.ClH/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;1H/q+1;/p-1
InChIKeyMHKHIVLOUWZTID-UHFFFAOYSA-M
XLogP2.10
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 52.10
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 chloride?
The IUPAC name of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (CID 164613356) is 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.
What is the SMILES notation for 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The canonical SMILES for 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is C[n+]1cc2ccccc2c2cc(-c3nc4ccccc4s3)ccc21.[Cl-].
What is the InChIKey of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The InChIKey is MHKHIVLOUWZTID-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15N2S.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
2-(5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride has a molecular weight of 362.89 g/mol, XLogP of 2.10, 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 chloride is sourced from PubChem (CID 164613356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).