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

C23H17ClN4OS2 — CID 139229608

IUPAC2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2ccc(Cl)cc2)sc1-c1nnc(Cc2csc(-c3ccccc3)n2)o1
InChIInChI=1S/C23H17ClN4OS2/c1-14-21(31-20(25-14)11-15-7-9-17(24)10-8-15)22-28-27-19(29-22)12-18-13-30-23(26-18)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyCEHRMRXLOMNXTJ-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.46
Rot. Bonds6

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

2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (PubChem CID 139229608) has the molecular formula C23H17ClN4OS2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
PubChem CID139229608
Molecular FormulaC23H17ClN4OS2
Molecular Weight465.00 g/mol
Exact Mass464.05
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2ccc(Cl)cc2)sc1-c1nnc(Cc2csc(-c3ccccc3)n2)o1
InChIInChI=1S/C23H17ClN4OS2/c1-14-21(31-20(25-14)11-15-7-9-17(24)10-8-15)22-28-27-19(29-22)12-18-13-30-23(26-18)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyCEHRMRXLOMNXTJ-UHFFFAOYSA-N
XLogP6.46
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 56.46
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)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (CID 139229608) is 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is Cc1nc(Cc2ccc(Cl)cc2)sc1-c1nnc(Cc2csc(-c3ccccc3)n2)o1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is CEHRMRXLOMNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS2/c1-14-21(31-20(25-14)11-15-7-9-17(24)10-8-15)22-28-27-19(29-22)12-18-13-30-23(26-18)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 465.00 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139229608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).