2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole

C22H17N2OS+ — CID 164618724

IUPAC2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C22H17N2OS/c1-24-13-15-11-16(25-2)8-9-17(15)18-12-14(7-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1
InChIKeyGNRNAYMXGCFFLS-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.10
Rot. Bonds2

About 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole

2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (PubChem CID 164618724) has the molecular formula C22H17N2OS+ and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
PubChem CID164618724
Molecular FormulaC22H17N2OS+
Molecular Weight357.46 g/mol
Exact Mass357.11
IUPAC Name2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C22H17N2OS/c1-24-13-15-11-16(25-2)8-9-17(15)18-12-14(7-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1
InChIKeyGNRNAYMXGCFFLS-UHFFFAOYSA-N
XLogP5.10
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.10
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-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole (CID 164618724) is 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is COc1ccc2c(c1)c[n+](C)c1ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
The InChIKey is GNRNAYMXGCFFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2OS/c1-24-13-15-11-16(25-2)8-9-17(15)18-12-14(7-10-20(18)24)22-23-19-5-3-4-6-21(19)26-22/h3-13H,1-2H3/q+1.
What are the key properties of 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole?
2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole has a molecular weight of 357.46 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 164618724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).