2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

C15H10ClN3O5S2 — CID 29106633

IUPAC2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O5S2/c1-26(22,23)9-6-7-13(12(8-9)19(20)21)25-15-18-17-14(24-15)10-4-2-3-5-11(10)16/h2-8H,1H3
InChIKeyPPLUSCCYOKWKMZ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.85
Rot. Bonds5

About 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (PubChem CID 29106633) has the molecular formula C15H10ClN3O5S2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
PubChem CID29106633
Molecular FormulaC15H10ClN3O5S2
Molecular Weight411.85 g/mol
Exact Mass410.98
IUPAC Name2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O5S2/c1-26(22,23)9-6-7-13(12(8-9)19(20)21)25-15-18-17-14(24-15)10-4-2-3-5-11(10)16/h2-8H,1H3
InChIKeyPPLUSCCYOKWKMZ-UHFFFAOYSA-N
XLogP3.85
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.85
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'}

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Related Compounds

2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 92695252
2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
CID 133426033
2-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylsulfonyl-N-propan-2-ylbenzamide
CID 55332799
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
CID 29107164
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 133393147

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (CID 29106633) is 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is CS(=O)(=O)c1ccc(Sc2nnc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is PPLUSCCYOKWKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S2/c1-26(22,23)9-6-7-13(12(8-9)19(20)21)25-15-18-17-14(24-15)10-4-2-3-5-11(10)16/h2-8H,1H3.
What are the key properties of 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 411.85 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 29106633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).