1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine

C36H24N4S — CID 164764904

IUPAC1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine
SMILESc1ccc(-c2nc3n(c2-c2ccccc2)-c2cc(-c4nc(-c5ccccc5)c5ccccc5n4)ccc2CS3)cc1
InChIInChI=1S/C36H24N4S/c1-4-12-24(13-5-1)32-29-18-10-11-19-30(29)37-35(38-32)27-20-21-28-23-41-36-39-33(25-14-6-2-7-15-25)34(40(36)31(28)22-27)26-16-8-3-9-17-26/h1-22H,23H2
InChIKeyXTEXOLXWOTXLLZ-UHFFFAOYSA-N
MW544.68 g/mol
LogP9.09
Rot. Bonds4

About 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine

1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine (PubChem CID 164764904) has the molecular formula C36H24N4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine.

Molecular Properties

Compound Name1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine
PubChem CID164764904
Molecular FormulaC36H24N4S
Molecular Weight544.68 g/mol
Exact Mass544.17
IUPAC Name1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine
SMILESc1ccc(-c2nc3n(c2-c2ccccc2)-c2cc(-c4nc(-c5ccccc5)c5ccccc5n4)ccc2CS3)cc1
InChIInChI=1S/C36H24N4S/c1-4-12-24(13-5-1)32-29-18-10-11-19-30(29)37-35(38-32)27-20-21-28-23-41-36-39-33(25-14-6-2-7-15-25)34(40(36)31(28)22-27)26-16-8-3-9-17-26/h1-22H,23H2
InChIKeyXTEXOLXWOTXLLZ-UHFFFAOYSA-N
XLogP9.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine?
The IUPAC name of 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine (CID 164764904) is 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine.
What is the SMILES notation for 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine?
The canonical SMILES for 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine is c1ccc(-c2nc3n(c2-c2ccccc2)-c2cc(-c4nc(-c5ccccc5)c5ccccc5n4)ccc2CS3)cc1.
What is the InChIKey of 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine?
The InChIKey is XTEXOLXWOTXLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4S/c1-4-12-24(13-5-1)32-29-18-10-11-19-30(29)37-35(38-32)27-20-21-28-23-41-36-39-33(25-14-6-2-7-15-25)34(40(36)31(28)22-27)26-16-8-3-9-17-26/h1-22H,23H2.
What are the key properties of 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine?
1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine has a molecular weight of 544.68 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-8-(4-phenylquinazolin-2-yl)-5H-imidazo[1,2-a][3,1]benzothiazine is sourced from PubChem (CID 164764904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).