(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone

C21H15F2N3O2S — CID 67149278

IUPAC(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1
InChIInChI=1S/C21H15F2N3O2S/c1-28-18-17(6-3-11-24-18)21-26(20(27)14-4-2-5-16(23)12-14)25-19(29-21)13-7-9-15(22)10-8-13/h2-12,21H,1H3
InChIKeyIFYICLZWIODVOI-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.62
Rot. Bonds4

About (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone

(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (PubChem CID 67149278) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
PubChem CID67149278
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1
InChIInChI=1S/C21H15F2N3O2S/c1-28-18-17(6-3-11-24-18)21-26(20(27)14-4-2-5-16(23)12-14)25-19(29-21)13-7-9-15(22)10-8-13/h2-12,21H,1H3
InChIKeyIFYICLZWIODVOI-UHFFFAOYSA-N
XLogP4.62
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025613
cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025767
2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
CID 58025974
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149198
[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 58025612

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (CID 67149278) is (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is COc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The InChIKey is IFYICLZWIODVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-28-18-17(6-3-11-24-18)21-26(20(27)14-4-2-5-16(23)12-14)25-19(29-21)13-7-9-15(22)10-8-13/h2-12,21H,1H3.
What are the key properties of (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone has a molecular weight of 411.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is sourced from PubChem (CID 67149278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).