2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile

C33H17N3S2 — CID 167017581

IUPAC2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C33H17N3S2/c34-18-20-8-13-29-31(16-20)38-33(36-29)25-15-21(19-35)14-24(17-25)22-9-11-23(12-10-22)26-5-3-6-28-27-4-1-2-7-30(27)37-32(26)28/h1-17H
InChIKeyZTKUCYYBTYUOKE-UHFFFAOYSA-N
MW519.65 g/mol
LogP9.41
Rot. Bonds3

About 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile

2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 167017581) has the molecular formula C33H17N3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
PubChem CID167017581
Molecular FormulaC33H17N3S2
Molecular Weight519.65 g/mol
Exact Mass519.09
IUPAC Name2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C33H17N3S2/c34-18-20-8-13-29-31(16-20)38-33(36-29)25-15-21(19-35)14-24(17-25)22-9-11-23(12-10-22)26-5-3-6-28-27-4-1-2-7-30(27)37-32(26)28/h1-17H
InChIKeyZTKUCYYBTYUOKE-UHFFFAOYSA-N
XLogP9.41
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017283
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017151
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile (CID 167017581) is 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile is N#Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2nc3ccc(C#N)cc3s2)c1.
What is the InChIKey of 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is ZTKUCYYBTYUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3S2/c34-18-20-8-13-29-31(16-20)38-33(36-29)25-15-21(19-35)14-24(17-25)22-9-11-23(12-10-22)26-5-3-6-28-27-4-1-2-7-30(27)37-32(26)28/h1-17H.
What are the key properties of 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 519.65 g/mol, XLogP of 9.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 167017581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).