2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

C16H12ClN3O3S — CID 9335813

IUPAC2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Sc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1C
InChIInChI=1S/C16H12ClN3O3S/c1-9-3-4-11(7-10(9)2)15-18-19-16(23-15)24-14-6-5-12(17)8-13(14)20(21)22/h3-8H,1-2H3
InChIKeyYLELXJAZKJHLRN-UHFFFAOYSA-N
MW361.81 g/mol
LogP5.07
Rot. Bonds4

About 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 9335813) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID9335813
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Sc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1C
InChIInChI=1S/C16H12ClN3O3S/c1-9-3-4-11(7-10(9)2)15-18-19-16(23-15)24-14-6-5-12(17)8-13(14)20(21)22/h3-8H,1-2H3
InChIKeyYLELXJAZKJHLRN-UHFFFAOYSA-N
XLogP5.07
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.81
LogP ≤ 55.07
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

1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
CID 9335833
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7533953
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7412473
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
2-(3-chlorophenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
CID 6493026
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
N-(5-chloro-2-fluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7403177
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 9335813) is 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(Sc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1C.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is YLELXJAZKJHLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-9-3-4-11(7-10(9)2)15-18-19-16(23-15)24-14-6-5-12(17)8-13(14)20(21)22/h3-8H,1-2H3.
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 361.81 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9335813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).