2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

C22H15ClN4OS2 — CID 139229612

IUPAC2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(Cc2csc(-c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C22H15ClN4OS2/c1-13-19(30-22(24-13)14-5-3-2-4-6-14)20-27-26-18(28-20)11-17-12-29-21(25-17)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3
InChIKeyBBCLDSJIMUMFGZ-UHFFFAOYSA-N
MW450.98 g/mol
LogP6.54
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 139229612) has the molecular formula C22H15ClN4OS2 and a molecular weight of 450.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
PubChem CID139229612
Molecular FormulaC22H15ClN4OS2
Molecular Weight450.98 g/mol
Exact Mass450.04
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(Cc2csc(-c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C22H15ClN4OS2/c1-13-19(30-22(24-13)14-5-3-2-4-6-14)20-27-26-18(28-20)11-17-12-29-21(25-17)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3
InChIKeyBBCLDSJIMUMFGZ-UHFFFAOYSA-N
XLogP6.54
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.98
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (CID 139229612) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is Cc1nc(-c2ccccc2)sc1-c1nnc(Cc2csc(-c3ccc(Cl)cc3)n2)o1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is BBCLDSJIMUMFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS2/c1-13-19(30-22(24-13)14-5-3-2-4-6-14)20-27-26-18(28-20)11-17-12-29-21(25-17)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 450.98 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 139229612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).