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

C16H11ClN4O4S — CID 43977179

IUPAC5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
SMILESCSc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H11ClN4O4S/c1-26-11-5-2-9(3-6-11)15-19-20-16(25-15)18-14(22)12-8-10(17)4-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyXALHWIXYVYEJDS-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.27
Rot. Bonds5

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

5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide (PubChem CID 43977179) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
PubChem CID43977179
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC Name5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
SMILESCSc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H11ClN4O4S/c1-26-11-5-2-9(3-6-11)15-19-20-16(25-15)18-14(22)12-8-10(17)4-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyXALHWIXYVYEJDS-UHFFFAOYSA-N
XLogP4.27
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.27
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

5-chloro-2-methoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977382
5-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 113218119
2,5-dichloro-N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4122330
5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 61042649
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
CID 43978011
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972415
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,4-dichlorobenzamide
CID 16821869
2,4-dichloro-N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977959
2,3-dimethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578119
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 16854449
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43977755

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide (CID 43977179) is 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide is CSc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is XALHWIXYVYEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c1-26-11-5-2-9(3-6-11)15-19-20-16(25-15)18-14(22)12-8-10(17)4-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22).
What are the key properties of 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 390.81 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 43977179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).