4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile

C26H16N2OS — CID 177464380

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(O)c(-c3nc4ccccc4s3)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H16N2OS/c27-16-17-10-12-19(13-11-17)21-15-24(29)22(14-20(21)18-6-2-1-3-7-18)26-28-23-8-4-5-9-25(23)30-26/h1-15,29H
InChIKeyVCZIBGQVQJACKC-UHFFFAOYSA-N
MW404.49 g/mol
LogP6.87
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile

4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile (PubChem CID 177464380) has the molecular formula C26H16N2OS and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
PubChem CID177464380
Molecular FormulaC26H16N2OS
Molecular Weight404.49 g/mol
Exact Mass404.10
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(O)c(-c3nc4ccccc4s3)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H16N2OS/c27-16-17-10-12-19(13-11-17)21-15-24(29)22(14-20(21)18-6-2-1-3-7-18)26-28-23-8-4-5-9-25(23)30-26/h1-15,29H
InChIKeyVCZIBGQVQJACKC-UHFFFAOYSA-N
XLogP6.87
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile
CID 139455128
4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
CID 126196057
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]methylidene]propanedinitrile
CID 163947507
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile (CID 177464380) is 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile is N#Cc1ccc(-c2cc(O)c(-c3nc4ccccc4s3)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile?
The InChIKey is VCZIBGQVQJACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2OS/c27-16-17-10-12-19(13-11-17)21-15-24(29)22(14-20(21)18-6-2-1-3-7-18)26-28-23-8-4-5-9-25(23)30-26/h1-15,29H.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile?
4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile has a molecular weight of 404.49 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile is sourced from PubChem (CID 177464380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).