4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

C33H20N4S — CID 170193584

IUPAC4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-c3cccc4c3sc3nc5ccccc5n34)cc2)cc1
InChIInChI=1S/C33H20N4S/c1-2-9-22(10-3-1)30-31(35-26-13-5-4-12-25(26)34-30)23-19-17-21(18-20-23)24-11-8-16-29-32(24)38-33-36-27-14-6-7-15-28(27)37(29)33/h1-20H
InChIKeyVYAAKJDHYXNJDD-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.65
Rot. Bonds3

About 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole

4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 170193584) has the molecular formula C33H20N4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID170193584
Molecular FormulaC33H20N4S
Molecular Weight504.62 g/mol
Exact Mass504.14
IUPAC Name4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-c3cccc4c3sc3nc5ccccc5n34)cc2)cc1
InChIInChI=1S/C33H20N4S/c1-2-9-22(10-3-1)30-31(35-26-13-5-4-12-25(26)34-30)23-19-17-21(18-20-23)24-11-8-16-29-32(24)38-33-36-27-14-6-7-15-28(27)37(29)33/h1-20H
InChIKeyVYAAKJDHYXNJDD-UHFFFAOYSA-N
XLogP8.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 170193584) is 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3cccc4c3sc3nc5ccccc5n34)cc2)cc1.
What is the InChIKey of 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is VYAAKJDHYXNJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S/c1-2-9-22(10-3-1)30-31(35-26-13-5-4-12-25(26)34-30)23-19-17-21(18-20-23)24-11-8-16-29-32(24)38-33-36-27-14-6-7-15-28(27)37(29)33/h1-20H.
What are the key properties of 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole?
4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 504.62 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 170193584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).