2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole

C28H18N2S2 — CID 56641749

IUPAC2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H18N2S2/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)29-26(20-13-5-2-6-14-20)27(25)32-28-30-23-17-9-10-18-24(23)31-28/h1-18H
InChIKeyPYFHZBZQFCVIEC-UHFFFAOYSA-N
MW446.60 g/mol
LogP8.33
Rot. Bonds4

About 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole

2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole (PubChem CID 56641749) has the molecular formula C28H18N2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole
PubChem CID56641749
Molecular FormulaC28H18N2S2
Molecular Weight446.60 g/mol
Exact Mass446.09
IUPAC Name2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H18N2S2/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)29-26(20-13-5-2-6-14-20)27(25)32-28-30-23-17-9-10-18-24(23)31-28/h1-18H
InChIKeyPYFHZBZQFCVIEC-UHFFFAOYSA-N
XLogP8.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole (CID 56641749) is 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole is c1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is PYFHZBZQFCVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S2/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)29-26(20-13-5-2-6-14-20)27(25)32-28-30-23-17-9-10-18-24(23)31-28/h1-18H.
What are the key properties of 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole?
2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 446.60 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diphenylquinolin-3-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).