[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

C21H13F4N3O2S — CID 23648539

IUPAC[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H13F4N3O2S/c1-30-18-14(3-2-8-26-18)21-28(20(29)17-15(24)9-13(23)10-16(17)25)27-19(31-21)11-4-6-12(22)7-5-11/h2-10,21H,1H3
InChIKeyJBGKBFVOUGZORS-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.90
Rot. Bonds4

About [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (PubChem CID 23648539) has the molecular formula C21H13F4N3O2S and a molecular weight of 447.41 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
PubChem CID23648539
Molecular FormulaC21H13F4N3O2S
Molecular Weight447.41 g/mol
Exact Mass447.07
IUPAC Name[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H13F4N3O2S/c1-30-18-14(3-2-8-26-18)21-28(20(29)17-15(24)9-13(23)10-16(17)25)27-19(31-21)11-4-6-12(22)7-5-11/h2-10,21H,1H3
InChIKeyJBGKBFVOUGZORS-UHFFFAOYSA-N
XLogP4.90
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (CID 23648539) is [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is COc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The InChIKey is JBGKBFVOUGZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O2S/c1-30-18-14(3-2-8-26-18)21-28(20(29)17-15(24)9-13(23)10-16(17)25)27-19(31-21)11-4-6-12(22)7-5-11/h2-10,21H,1H3.
What are the key properties of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone has a molecular weight of 447.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is sourced from PubChem (CID 23648539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).