2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole

C33H19N5OS — CID 118532641

IUPAC2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc(-c2nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc3s2)cc1
InChIInChI=1S/C33H19N5OS/c1-2-8-21(9-3-1)32-35-25-18-29-24(19-30(25)40-32)34-31(39-29)20-14-16-22(17-15-20)37-27-12-6-7-13-28(27)38-26-11-5-4-10-23(26)36-33(37)38/h1-19H
InChIKeyPSDKFMPNURXVJX-UHFFFAOYSA-N
MW533.62 g/mol
LogP8.52
Rot. Bonds3

About 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole

2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole (PubChem CID 118532641) has the molecular formula C33H19N5OS and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
PubChem CID118532641
Molecular FormulaC33H19N5OS
Molecular Weight533.62 g/mol
Exact Mass533.13
IUPAC Name2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc(-c2nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc3s2)cc1
InChIInChI=1S/C33H19N5OS/c1-2-8-21(9-3-1)32-35-25-18-29-24(19-30(25)40-32)34-31(39-29)20-14-16-22(17-15-20)37-27-12-6-7-13-28(27)38-26-11-5-4-10-23(26)36-33(37)38/h1-19H
InChIKeyPSDKFMPNURXVJX-UHFFFAOYSA-N
XLogP8.52
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole (CID 118532641) is 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole is c1ccc(-c2nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc3s2)cc1.
What is the InChIKey of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The InChIKey is PSDKFMPNURXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5OS/c1-2-8-21(9-3-1)32-35-25-18-29-24(19-30(25)40-32)34-31(39-29)20-14-16-22(17-15-20)37-27-12-6-7-13-28(27)38-26-11-5-4-10-23(26)36-33(37)38/h1-19H.
What are the key properties of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole has a molecular weight of 533.62 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 118532641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).