2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile

C24H12F3N3OS — CID 137123919

IUPAC2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc3nc(-c4ccc(C(F)(F)F)cc4O)sc3c2)cc1
InChIInChI=1S/C24H12F3N3OS/c25-24(26,27)18-6-7-19(21(31)11-18)23-30-20-8-5-17(10-22(20)32-23)16-3-1-14(2-4-16)9-15(12-28)13-29/h1-11,31H
InChIKeyOIFJLEIWEHQWEO-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.79
Rot. Bonds3

About 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile

2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile (PubChem CID 137123919) has the molecular formula C24H12F3N3OS and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile
PubChem CID137123919
Molecular FormulaC24H12F3N3OS
Molecular Weight447.44 g/mol
Exact Mass447.07
IUPAC Name2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc3nc(-c4ccc(C(F)(F)F)cc4O)sc3c2)cc1
InChIInChI=1S/C24H12F3N3OS/c25-24(26,27)18-6-7-19(21(31)11-18)23-30-20-8-5-17(10-22(20)32-23)16-3-1-14(2-4-16)9-15(12-28)13-29/h1-11,31H
InChIKeyOIFJLEIWEHQWEO-UHFFFAOYSA-N
XLogP6.79
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
CID 122435518
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]methylidene]propanedinitrile
CID 163947507
2-[[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]methylidene]propanedinitrile
CID 139297714
6-methyl-2-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850249
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
CID 146171671
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile (CID 137123919) is 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc3nc(-c4ccc(C(F)(F)F)cc4O)sc3c2)cc1.
What is the InChIKey of 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile?
The InChIKey is OIFJLEIWEHQWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F3N3OS/c25-24(26,27)18-6-7-19(21(31)11-18)23-30-20-8-5-17(10-22(20)32-23)16-3-1-14(2-4-16)9-15(12-28)13-29/h1-11,31H.
What are the key properties of 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile?
2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile has a molecular weight of 447.44 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 137123919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).