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

C22H17ClN2OS — CID 164618048

IUPAC2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCOc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-]
InChIInChI=1S/C22H17N2OS.ClH/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;1H/q+1;/p-1
InChIKeyLOJNCPLDNICFQW-UHFFFAOYSA-M
MW392.91 g/mol
LogP2.11
Rot. Bonds2

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

2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (PubChem CID 164618048) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
PubChem CID164618048
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
SMILESCOc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-]
InChIInChI=1S/C22H17N2OS.ClH/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;1H/q+1;/p-1
InChIKeyLOJNCPLDNICFQW-UHFFFAOYSA-M
XLogP2.11
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The IUPAC name of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride (CID 164618048) is 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride.
What is the SMILES notation for 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The canonical SMILES for 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride is COc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-].
What is the InChIKey of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
The InChIKey is LOJNCPLDNICFQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2OS.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride?
2-(9-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride has a molecular weight of 392.91 g/mol, XLogP of 2.11, 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 chloride is sourced from PubChem (CID 164618048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).