4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile

C22H10N4S — CID 167017568

IUPAC4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(C#N)c(C#N)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H10N4S/c23-11-14-7-17(15-5-6-16(12-24)19(9-15)13-25)10-18(8-14)22-26-20-3-1-2-4-21(20)27-22/h1-10H
InChIKeyARRROOFJWOYTJD-UHFFFAOYSA-N
MW362.42 g/mol
LogP5.25
Rot. Bonds2

About 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile

4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile (PubChem CID 167017568) has the molecular formula C22H10N4S and a molecular weight of 362.42 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
PubChem CID167017568
Molecular FormulaC22H10N4S
Molecular Weight362.42 g/mol
Exact Mass362.06
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(C#N)c(C#N)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H10N4S/c23-11-14-7-17(15-5-6-16(12-24)19(9-15)13-25)10-18(8-14)22-26-20-3-1-2-4-21(20)27-22/h1-10H
InChIKeyARRROOFJWOYTJD-UHFFFAOYSA-N
XLogP5.25
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
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
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
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-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile (CID 167017568) is 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile is N#Cc1cc(-c2ccc(C#N)c(C#N)c2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile?
The InChIKey is ARRROOFJWOYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4S/c23-11-14-7-17(15-5-6-16(12-24)19(9-15)13-25)10-18(8-14)22-26-20-3-1-2-4-21(20)27-22/h1-10H.
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile?
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile has a molecular weight of 362.42 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167017568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).