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

C29H20N2OS2 — CID 56641875

IUPAC2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyULROBHCRXDRXKS-UHFFFAOYSA-N
MW476.63 g/mol
LogP8.34
Rot. Bonds5

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

2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56641875) has the molecular formula C29H20N2OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56641875
Molecular FormulaC29H20N2OS2
Molecular Weight476.63 g/mol
Exact Mass476.10
IUPAC Name2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyULROBHCRXDRXKS-UHFFFAOYSA-N
XLogP8.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56641875) is 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is COc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is ULROBHCRXDRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 476.63 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).