[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C20H14ClN3O3S — CID 8724558

IUPAC[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H14ClN3O3S/c1-12-17(28-19(22-12)13-7-3-2-4-8-13)20(25)26-11-16-23-18(24-27-16)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3
InChIKeyPLJFZIYOWZGHCR-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.18
Rot. Bonds5

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

[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8724558) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8724558
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H14ClN3O3S/c1-12-17(28-19(22-12)13-7-3-2-4-8-13)20(25)26-11-16-23-18(24-27-16)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3
InChIKeyPLJFZIYOWZGHCR-UHFFFAOYSA-N
XLogP5.18
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
2-(2-chlorophenoxy)ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721164
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-6-fluorobenzoate
CID 9414870
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8837627
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55995494
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8631782
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660082

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8724558) is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is PLJFZIYOWZGHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-12-17(28-19(22-12)13-7-3-2-4-8-13)20(25)26-11-16-23-18(24-27-16)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).