5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole

C23H14ClN3O2S — CID 58119312

IUPAC5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole
SMILESClc1ccc(Sc2oc(-c3ccccc3)nc2-c2ccc(-c3ncno3)cc2)cc1
InChIInChI=1S/C23H14ClN3O2S/c24-18-10-12-19(13-11-18)30-23-20(27-22(28-23)16-4-2-1-3-5-16)15-6-8-17(9-7-15)21-25-14-26-29-21/h1-14H
InChIKeyBTCNNHSADKEMQF-UHFFFAOYSA-N
MW431.90 g/mol
LogP6.86
Rot. Bonds5

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

5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 58119312) has the molecular formula C23H14ClN3O2S and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole
PubChem CID58119312
Molecular FormulaC23H14ClN3O2S
Molecular Weight431.90 g/mol
Exact Mass431.05
IUPAC Name5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole
SMILESClc1ccc(Sc2oc(-c3ccccc3)nc2-c2ccc(-c3ncno3)cc2)cc1
InChIInChI=1S/C23H14ClN3O2S/c24-18-10-12-19(13-11-18)30-23-20(27-22(28-23)16-4-2-1-3-5-16)15-6-8-17(9-7-15)21-25-14-26-29-21/h1-14H
InChIKeyBTCNNHSADKEMQF-UHFFFAOYSA-N
XLogP6.86
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole (CID 58119312) is 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole is Clc1ccc(Sc2oc(-c3ccccc3)nc2-c2ccc(-c3ncno3)cc2)cc1.
What is the InChIKey of 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is BTCNNHSADKEMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2S/c24-18-10-12-19(13-11-18)30-23-20(27-22(28-23)16-4-2-1-3-5-16)15-6-8-17(9-7-15)21-25-14-26-29-21/h1-14H.
What are the key properties of 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole?
5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 431.90 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-chlorophenyl)sulfanyl-2-phenyl-1,3-oxazol-4-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).