3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium

C14H11ClNS+ — CID 779740

IUPAC3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium
SMILESClc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H11ClNS/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16/h1-8,10H,9H2/q+1
InChIKeyZZZBDFMMLNTZRI-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.89
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium

3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium (PubChem CID 779740) has the molecular formula C14H11ClNS+ and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium
PubChem CID779740
Molecular FormulaC14H11ClNS+
Molecular Weight260.77 g/mol
Exact Mass260.03
IUPAC Name3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium
SMILESClc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H11ClNS/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16/h1-8,10H,9H2/q+1
InChIKeyZZZBDFMMLNTZRI-UHFFFAOYSA-N
XLogP3.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium (CID 779740) is 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium is Clc1ccc(C[n+]2csc3ccccc32)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is ZZZBDFMMLNTZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClNS/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16/h1-8,10H,9H2/q+1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium?
3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 260.77 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 779740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).