2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

C28H17ClN2S2 — CID 56641873

IUPAC2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESClc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H17ClN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H
InChIKeyOLTCEZOQGXDYGR-UHFFFAOYSA-N
MW481.05 g/mol
LogP8.98
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56641873) has the molecular formula C28H17ClN2S2 and a molecular weight of 481.05 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56641873
Molecular FormulaC28H17ClN2S2
Molecular Weight481.05 g/mol
Exact Mass480.05
IUPAC Name2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESClc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H17ClN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H
InChIKeyOLTCEZOQGXDYGR-UHFFFAOYSA-N
XLogP8.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.05
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56641873) is 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is Clc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is OLTCEZOQGXDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H.
What are the key properties of 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 481.05 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).