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

C29H20N2S2 — CID 56641872

IUPAC2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2S2/c1-19-15-17-21(18-16-19)27-28(33-29-31-24-13-7-8-14-25(24)32-29)26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyFDDZBXWXDKFDMI-UHFFFAOYSA-N
MW460.63 g/mol
LogP8.64
Rot. Bonds4

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

2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56641872) has the molecular formula C29H20N2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56641872
Molecular FormulaC29H20N2S2
Molecular Weight460.63 g/mol
Exact Mass460.11
IUPAC Name2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2S2/c1-19-15-17-21(18-16-19)27-28(33-29-31-24-13-7-8-14-25(24)32-29)26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyFDDZBXWXDKFDMI-UHFFFAOYSA-N
XLogP8.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mls000737657
CID 233874
2-(4-Tert-butylphenyl)-1,3-benzothiazole
CID 709072
(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)benzo[d]thiazole
CID 11603194
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole
CID 60165535
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
CID 134130246
2-Benzothiazol-2-yl-quinoline
CID 699802
(1)Benzothieno(3,2-b)quinoline
CID 828263
2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 6070523
N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395066
2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole
CID 122183838
2-(Naphthalen-2-yl)-1,3-benzothiazole
CID 12078532
2-[(1,7-Dimethyl(2-hydroquinolylidene))methyl]-3-ethylbenzothiazole
CID 5767640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56641872) is 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is Cc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is FDDZBXWXDKFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2S2/c1-19-15-17-21(18-16-19)27-28(33-29-31-24-13-7-8-14-25(24)32-29)26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)30-27/h2-18H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 460.63 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).