2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

C18H17N3O5S — CID 18092321

IUPAC2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)c(OC)c1
InChIInChI=1S/C18H17N3O5S/c1-11(12-5-4-6-13(9-12)21(22)23)27-18-20-19-17(26-18)15-8-7-14(24-2)10-16(15)25-3/h4-11H,1-3H3
InChIKeyRYLJGTLIBCOXFP-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.52
Rot. Bonds7

About 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 18092321) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID18092321
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)c(OC)c1
InChIInChI=1S/C18H17N3O5S/c1-11(12-5-4-6-13(9-12)21(22)23)27-18-20-19-17(26-18)15-8-7-14(24-2)10-16(15)25-3/h4-11H,1-3H3
InChIKeyRYLJGTLIBCOXFP-UHFFFAOYSA-N
XLogP4.52
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155729
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155725
2-[(1S)-1-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135690314
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 40987268
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382728
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
CID 9067351
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382701
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16960574

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (CID 18092321) is 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is RYLJGTLIBCOXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11(12-5-4-6-13(9-12)21(22)23)27-18-20-19-17(26-18)15-8-7-14(24-2)10-16(15)25-3/h4-11H,1-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 387.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18092321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).