N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide

C16H12N4O4S — CID 7294988

IUPACN-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCSc1ccccc1-c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H12N4O4S/c1-25-13-8-3-2-7-12(13)15-18-19-16(24-15)17-14(21)10-5-4-6-11(9-10)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyDMLDPSIIEODZGW-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.62
Rot. Bonds5

About N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide

N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (PubChem CID 7294988) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
PubChem CID7294988
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCSc1ccccc1-c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H12N4O4S/c1-25-13-8-3-2-7-12(13)15-18-19-16(24-15)17-14(21)10-5-4-6-11(9-10)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyDMLDPSIIEODZGW-UHFFFAOYSA-N
XLogP3.62
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014
methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7577907
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 90602788
2-fluoro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577911
N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
4-fluoro-N-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686369
3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921561
5-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 7294998
N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dinitrobenzamide
CID 43972170
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 43973168
4-[bis(2-methylpropyl)sulfamoyl]-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41027946
4-fluoro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686401

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (CID 7294988) is N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is CSc1ccccc1-c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is DMLDPSIIEODZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-25-13-8-3-2-7-12(13)15-18-19-16(24-15)17-14(21)10-5-4-6-11(9-10)20(22)23/h2-9H,1H3,(H,17,19,21).
What are the key properties of N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 356.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 7294988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).