2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole

C19H19N3O3S — CID 8682124

IUPAC2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O3S/c1-11-9-12(2)17(13(3)10-11)26-14(4)18-20-21-19(25-18)15-5-7-16(8-6-15)22(23)24/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyWRJIKRPMIRINDH-AWEZNQCLSA-N
MW369.45 g/mol
LogP5.42
Rot. Bonds5

About 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole (PubChem CID 8682124) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
PubChem CID8682124
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O3S/c1-11-9-12(2)17(13(3)10-11)26-14(4)18-20-21-19(25-18)15-5-7-16(8-6-15)22(23)24/h5-10,14H,1-4H3/t14-/m0/s1
InChIKeyWRJIKRPMIRINDH-AWEZNQCLSA-N
XLogP5.42
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-phenyl-5-[1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 24633519
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8988381
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51209500
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46824502
(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8695671

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole (CID 8682124) is 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole is Cc1cc(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The InChIKey is WRJIKRPMIRINDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-9-12(2)17(13(3)10-11)26-14(4)18-20-21-19(25-18)15-5-7-16(8-6-15)22(23)24/h5-10,14H,1-4H3/t14-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole has a molecular weight of 369.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8682124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).