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

C25H18ClN3OS2 — CID 3789824

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIInChI=1S/C25H18ClN3OS2/c26-20-13-11-17(12-14-20)16-31-25-29-28-22(30-25)15-21-23(18-7-3-1-4-8-18)27-24(32-21)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyVDMMANBBFQWKDP-UHFFFAOYSA-N
MW476.03 g/mol
LogP7.40
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole (PubChem CID 3789824) has the molecular formula C25H18ClN3OS2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole
PubChem CID3789824
Molecular FormulaC25H18ClN3OS2
Molecular Weight476.03 g/mol
Exact Mass475.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIInChI=1S/C25H18ClN3OS2/c26-20-13-11-17(12-14-20)16-31-25-29-28-22(30-25)15-21-23(18-7-3-1-4-8-18)27-24(32-21)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyVDMMANBBFQWKDP-UHFFFAOYSA-N
XLogP7.40
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.03
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole (CID 3789824) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is VDMMANBBFQWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3OS2/c26-20-13-11-17(12-14-20)16-31-25-29-28-22(30-25)15-21-23(18-7-3-1-4-8-18)27-24(32-21)19-9-5-2-6-10-19/h1-14H,15-16H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 476.03 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3789824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).