2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile

C23H15F2N3O2S — CID 58025974

IUPAC2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H15F2N3O2S/c24-17-10-8-15(9-11-17)21-27-28(22(29)16-4-3-5-18(25)14-16)23(31-21)19-6-1-2-7-20(19)30-13-12-26/h1-11,14,23H,13H2
InChIKeyMRJFZIWNMFTFMM-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.12
Rot. Bonds5

About 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile

2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile (PubChem CID 58025974) has the molecular formula C23H15F2N3O2S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
PubChem CID58025974
Molecular FormulaC23H15F2N3O2S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H15F2N3O2S/c24-17-10-8-15(9-11-17)21-27-28(22(29)16-4-3-5-18(25)14-16)23(31-21)19-6-1-2-7-20(19)30-13-12-26/h1-11,14,23H,13H2
InChIKeyMRJFZIWNMFTFMM-UHFFFAOYSA-N
XLogP5.12
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile 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

(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
CID 67278887
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319
tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
CID 58025688
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
CID 87287180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile (CID 58025974) is 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile is N#CCOc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile?
The InChIKey is MRJFZIWNMFTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2S/c24-17-10-8-15(9-11-17)21-27-28(22(29)16-4-3-5-18(25)14-16)23(31-21)19-6-1-2-7-20(19)30-13-12-26/h1-11,14,23H,13H2.
What are the key properties of 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile?
2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile has a molecular weight of 435.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile is sourced from PubChem (CID 58025974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).