4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole

C19H12ClNS — CID 50850199

IUPAC4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
SMILESClc1cccc2sc(-c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C19H12ClNS/c20-16-7-4-8-17-18(16)21-19(22-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H
InChIKeyUVJJPUYJRAKJMC-UHFFFAOYSA-N
MW321.83 g/mol
LogP6.28
Rot. Bonds2

About 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole

4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole (PubChem CID 50850199) has the molecular formula C19H12ClNS and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
PubChem CID50850199
Molecular FormulaC19H12ClNS
Molecular Weight321.83 g/mol
Exact Mass321.04
IUPAC Name4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
SMILESClc1cccc2sc(-c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C19H12ClNS/c20-16-7-4-8-17-18(16)21-19(22-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H
InChIKeyUVJJPUYJRAKJMC-UHFFFAOYSA-N
XLogP6.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.83
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole (CID 50850199) is 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole is Clc1cccc2sc(-c3ccc(-c4ccccc4)cc3)nc12.
What is the InChIKey of 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole?
The InChIKey is UVJJPUYJRAKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNS/c20-16-7-4-8-17-18(16)21-19(22-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole?
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole has a molecular weight of 321.83 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 50850199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).