2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole

C19H15N2S+ — CID 2774331

IUPAC2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
SMILESc1cc[n+](Cc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)22-19/h1-13H,14H2/q+1
InChIKeyUFOHZTYQCJJIAJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.30
Rot. Bonds3

About 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole

2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole (PubChem CID 2774331) has the molecular formula C19H15N2S+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
PubChem CID2774331
Molecular FormulaC19H15N2S+
Molecular Weight303.41 g/mol
Exact Mass303.10
IUPAC Name2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
SMILESc1cc[n+](Cc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)22-19/h1-13H,14H2/q+1
InChIKeyUFOHZTYQCJJIAJ-UHFFFAOYSA-N
XLogP4.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole (CID 2774331) is 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole is c1cc[n+](Cc2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole?
The InChIKey is UFOHZTYQCJJIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2S/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)22-19/h1-13H,14H2/q+1.
What are the key properties of 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole?
2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole has a molecular weight of 303.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 2774331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).