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

C27H13N3S2 — CID 167017156

IUPAC7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H13N3S2/c28-14-16-5-7-21-22-8-6-18(13-26(22)31-25(21)11-16)19-9-17(15-29)10-20(12-19)27-30-23-3-1-2-4-24(23)32-27/h1-13H
InChIKeyPMQASCCAMLCWAR-UHFFFAOYSA-N
MW443.56 g/mol
LogP7.74
Rot. Bonds2

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

7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile (PubChem CID 167017156) has the molecular formula C27H13N3S2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
PubChem CID167017156
Molecular FormulaC27H13N3S2
Molecular Weight443.56 g/mol
Exact Mass443.06
IUPAC Name7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H13N3S2/c28-14-16-5-7-21-22-8-6-18(13-26(22)31-25(21)11-16)19-9-17(15-29)10-20(12-19)27-30-23-3-1-2-4-24(23)32-27/h1-13H
InChIKeyPMQASCCAMLCWAR-UHFFFAOYSA-N
XLogP7.74
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
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
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
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
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile (CID 167017156) is 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile is N#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile?
The InChIKey is PMQASCCAMLCWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13N3S2/c28-14-16-5-7-21-22-8-6-18(13-26(22)31-25(21)11-16)19-9-17(15-29)10-20(12-19)27-30-23-3-1-2-4-24(23)32-27/h1-13H.
What are the key properties of 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile?
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile has a molecular weight of 443.56 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 167017156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).