2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile

C28H12N4S2 — CID 167017283

IUPAC2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C28H12N4S2/c29-13-16-1-4-22-23-5-3-19(12-26(23)33-25(22)9-16)20-7-18(15-31)8-21(11-20)28-32-24-6-2-17(14-30)10-27(24)34-28/h1-12H
InChIKeySVSXWWCBHFBFRX-UHFFFAOYSA-N
MW468.57 g/mol
LogP7.61
Rot. Bonds2

About 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile

2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 167017283) has the molecular formula C28H12N4S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
PubChem CID167017283
Molecular FormulaC28H12N4S2
Molecular Weight468.57 g/mol
Exact Mass468.05
IUPAC Name2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C28H12N4S2/c29-13-16-1-4-22-23-5-3-19(12-26(23)33-25(22)9-16)20-7-18(15-31)8-21(11-20)28-32-24-6-2-17(14-30)10-27(24)34-28/h1-12H
InChIKeySVSXWWCBHFBFRX-UHFFFAOYSA-N
XLogP7.61
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
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
2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017394
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
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
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017151
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile (CID 167017283) is 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile is N#Cc1cc(-c2ccc3c(c2)sc2cc(C#N)ccc23)cc(-c2nc3ccc(C#N)cc3s2)c1.
What is the InChIKey of 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is SVSXWWCBHFBFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N4S2/c29-13-16-1-4-22-23-5-3-19(12-26(23)33-25(22)9-16)20-7-18(15-31)8-21(11-20)28-32-24-6-2-17(14-30)10-27(24)34-28/h1-12H.
What are the key properties of 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 468.57 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 167017283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).