(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C20H14FN3O3S — CID 8513165

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14FN3O3S/c1-12-17(28-19(22-12)14-7-9-15(21)10-8-14)20(25)26-11-16-23-24-18(27-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYLTBGVWEBCRKAH-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.66
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8513165) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8513165
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14FN3O3S/c1-12-17(28-19(22-12)14-7-9-15(21)10-8-14)20(25)26-11-16-23-24-18(27-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYLTBGVWEBCRKAH-UHFFFAOYSA-N
XLogP4.66
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-Dimethyl-1,3-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 2744495
2-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 2814977
2-(2-Fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 139238026
2-(3-Fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 139238027
2-(4-Fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 139238028
2-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 2814965
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7836444
2-(4-Fluorophenyl)-2-oxoethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7223553
(2,4-Dimethylthiazol-5-yl)(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)methanone
CID 45540951
Ethyl 2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 4963463
[2-(3,4-Difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721086
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721109

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8513165) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YLTBGVWEBCRKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-12-17(28-19(22-12)14-7-9-15(21)10-8-14)20(25)26-11-16-23-24-18(27-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8513165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).