2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole

C32H23N3O4S — CID 4830459

IUPAC2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(Sc2ccc(-c3nnc(-c4ccc(COc5ccc6ccccc6c5)cc4)o3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H23N3O4S/c1-21-6-15-28(16-7-21)40-30-17-13-26(19-29(30)35(36)37)32-34-33-31(39-32)24-10-8-22(9-11-24)20-38-27-14-12-23-4-2-3-5-25(23)18-27/h2-19H,20H2,1H3
InChIKeyNOUBFPWDQOFVRR-UHFFFAOYSA-N
MW545.62 g/mol
LogP8.50
Rot. Bonds8

About 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole

2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 4830459) has the molecular formula C32H23N3O4S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole
PubChem CID4830459
Molecular FormulaC32H23N3O4S
Molecular Weight545.62 g/mol
Exact Mass545.14
IUPAC Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(Sc2ccc(-c3nnc(-c4ccc(COc5ccc6ccccc6c5)cc4)o3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H23N3O4S/c1-21-6-15-28(16-7-21)40-30-17-13-26(19-29(30)35(36)37)32-34-33-31(39-32)24-10-8-22(9-11-24)20-38-27-14-12-23-4-2-3-5-25(23)18-27/h2-19H,20H2,1H3
InChIKeyNOUBFPWDQOFVRR-UHFFFAOYSA-N
XLogP8.50
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole (CID 4830459) is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole is Cc1ccc(Sc2ccc(-c3nnc(-c4ccc(COc5ccc6ccccc6c5)cc4)o3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is NOUBFPWDQOFVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O4S/c1-21-6-15-28(16-7-21)40-30-17-13-26(19-29(30)35(36)37)32-34-33-31(39-32)24-10-8-22(9-11-24)20-38-27-14-12-23-4-2-3-5-25(23)18-27/h2-19H,20H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole?
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 545.62 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-5-[4-(naphthalen-2-yloxymethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4830459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).