4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile

C38H20N4S — CID 167017437

IUPAC4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2cc(-c3ccc(-c4cc(-c5ccc(C#N)c(C#N)c5)cc(-c5nc6ccccc6s5)c4)cc3)ccc2c1
InChIInChI=1S/C38H20N4S/c39-21-24-5-6-29-16-28(12-11-27(29)15-24)25-7-9-26(10-8-25)32-18-33(30-13-14-31(22-40)35(17-30)23-41)20-34(19-32)38-42-36-3-1-2-4-37(36)43-38/h1-20H
InChIKeyOKSUISMJHUKBPF-UHFFFAOYSA-N
MW564.67 g/mol
LogP9.73
Rot. Bonds4

About 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile

4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 167017437) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
PubChem CID167017437
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2cc(-c3ccc(-c4cc(-c5ccc(C#N)c(C#N)c5)cc(-c5nc6ccccc6s5)c4)cc3)ccc2c1
InChIInChI=1S/C38H20N4S/c39-21-24-5-6-29-16-28(12-11-27(29)15-24)25-7-9-26(10-8-25)32-18-33(30-13-14-31(22-40)35(17-30)23-41)20-34(19-32)38-42-36-3-1-2-4-37(36)43-38/h1-20H
InChIKeyOKSUISMJHUKBPF-UHFFFAOYSA-N
XLogP9.73
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711105
2-[4-[6-[4-(3,5-difluorophenyl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850431

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile (CID 167017437) is 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile is N#Cc1ccc2cc(-c3ccc(-c4cc(-c5ccc(C#N)c(C#N)c5)cc(-c5nc6ccccc6s5)c4)cc3)ccc2c1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is OKSUISMJHUKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c39-21-24-5-6-29-16-28(12-11-27(29)15-24)25-7-9-26(10-8-25)32-18-33(30-13-14-31(22-40)35(17-30)23-41)20-34(19-32)38-42-36-3-1-2-4-37(36)43-38/h1-20H.
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 564.67 g/mol, XLogP of 9.73, 4 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-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).