2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C14H11N3O4S — CID 29312294

IUPAC2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11N3O4S/c1-9-12(5-6-20-9)13-15-16-14(21-13)22-8-10-3-2-4-11(7-10)17(18)19/h2-7H,8H2,1H3
InChIKeyFMPKVSMMXALSNL-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.84
Rot. Bonds5

About 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 29312294) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID29312294
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11N3O4S/c1-9-12(5-6-20-9)13-15-16-14(21-13)22-8-10-3-2-4-11(7-10)17(18)19/h2-7H,8H2,1H3
InChIKeyFMPKVSMMXALSNL-UHFFFAOYSA-N
XLogP3.84
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.84
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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Related Compounds

2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 9404976
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 133393147
2-(2-methylfuran-3-yl)-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 16611496
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 29312294) is 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1occc1-c1nnc(SCc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FMPKVSMMXALSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-12(5-6-20-9)13-15-16-14(21-13)22-8-10-3-2-4-11(7-10)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 317.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29312294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).