7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile

C33H17N3S2 — CID 167017173

IUPAC7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc4c(c3)sc3cc(C#N)ccc34)cc2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C33H17N3S2/c34-18-20-5-11-27-28-12-10-24(17-32(28)37-31(27)15-20)22-6-8-23(9-7-22)25-13-21(19-35)14-26(16-25)33-36-29-3-1-2-4-30(29)38-33/h1-17H
InChIKeyOJGYDWPAYDHORX-UHFFFAOYSA-N
MW519.65 g/mol
LogP9.41
Rot. Bonds3

About 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile

7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile (PubChem CID 167017173) has the molecular formula C33H17N3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
PubChem CID167017173
Molecular FormulaC33H17N3S2
Molecular Weight519.65 g/mol
Exact Mass519.09
IUPAC Name7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc4c(c3)sc3cc(C#N)ccc34)cc2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C33H17N3S2/c34-18-20-5-11-27-28-12-10-24(17-32(28)37-31(27)15-20)22-6-8-23(9-7-22)25-13-21(19-35)14-26(16-25)33-36-29-3-1-2-4-30(29)38-33/h1-17H
InChIKeyOJGYDWPAYDHORX-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

7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017283
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 174001758
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile (CID 167017173) is 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile is N#Cc1cc(-c2ccc(-c3ccc4c(c3)sc3cc(C#N)ccc34)cc2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile?
The InChIKey is OJGYDWPAYDHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3S2/c34-18-20-5-11-27-28-12-10-24(17-32(28)37-31(27)15-20)22-6-8-23(9-7-22)25-13-21(19-35)14-26(16-25)33-36-29-3-1-2-4-30(29)38-33/h1-17H.
What are the key properties of 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile?
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-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 7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 167017173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).