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

C20H13Cl2N3O3S — CID 46660082

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H13Cl2N3O3S/c1-11-17(29-19(23-11)13-4-8-15(22)9-5-13)20(26)27-10-16-24-25-18(28-16)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3
InChIKeyVGQYSWNQAYYRDF-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.83
Rot. Bonds5

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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46660082) has the molecular formula C20H13Cl2N3O3S and a molecular weight of 446.32 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46660082
Molecular FormulaC20H13Cl2N3O3S
Molecular Weight446.32 g/mol
Exact Mass445.01
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H13Cl2N3O3S/c1-11-17(29-19(23-11)13-4-8-15(22)9-5-13)20(26)27-10-16-24-25-18(28-16)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3
InChIKeyVGQYSWNQAYYRDF-UHFFFAOYSA-N
XLogP5.83
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166212931
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 6-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 75438418
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 16575963
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46819438

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 46660082) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VGQYSWNQAYYRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3S/c1-11-17(29-19(23-11)13-4-8-15(22)9-5-13)20(26)27-10-16-24-25-18(28-16)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 446.32 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46660082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).