2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole

C22H11Cl3N2S — CID 2336016

IUPAC2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2cc(-c3nc4ccccc4s3)c3ccccc3n2)c(Cl)c1Cl
InChIInChI=1S/C22H11Cl3N2S/c23-15-10-9-13(20(24)21(15)25)18-11-14(12-5-1-2-6-16(12)26-18)22-27-17-7-3-4-8-19(17)28-22/h1-11H
InChIKeyNOZAIRKFBITPMZ-UHFFFAOYSA-N
MW441.77 g/mol
LogP8.14
Rot. Bonds2

About 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole

2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole (PubChem CID 2336016) has the molecular formula C22H11Cl3N2S and a molecular weight of 441.77 g/mol. Its IUPAC name is 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
PubChem CID2336016
Molecular FormulaC22H11Cl3N2S
Molecular Weight441.77 g/mol
Exact Mass439.97
IUPAC Name2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2cc(-c3nc4ccccc4s3)c3ccccc3n2)c(Cl)c1Cl
InChIInChI=1S/C22H11Cl3N2S/c23-15-10-9-13(20(24)21(15)25)18-11-14(12-5-1-2-6-16(12)26-18)22-27-17-7-3-4-8-19(17)28-22/h1-11H
InChIKeyNOZAIRKFBITPMZ-UHFFFAOYSA-N
XLogP8.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole
CID 155806756
4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
CID 2512502
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
[2-(methylamino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 16529232
2-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-benzothiazole
CID 16649177
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole (CID 2336016) is 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole is Clc1ccc(-c2cc(-c3nc4ccccc4s3)c3ccccc3n2)c(Cl)c1Cl.
What is the InChIKey of 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole?
The InChIKey is NOZAIRKFBITPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl3N2S/c23-15-10-9-13(20(24)21(15)25)18-11-14(12-5-1-2-6-16(12)26-18)22-27-17-7-3-4-8-19(17)28-22/h1-11H.
What are the key properties of 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole?
2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole has a molecular weight of 441.77 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 2336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).