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

C16H11ClN4O4S — CID 7295014

IUPAC2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
SMILESCSc1ccccc1-c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C16H11ClN4O4S/c1-26-13-5-3-2-4-10(13)15-19-20-16(25-15)18-14(22)11-8-9(21(23)24)6-7-12(11)17/h2-8H,1H3,(H,18,20,22)
InChIKeyJKUNIYDHZIPIKU-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.27
Rot. Bonds5

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

2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide (PubChem CID 7295014) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
PubChem CID7295014
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC Name2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
SMILESCSc1ccccc1-c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C16H11ClN4O4S/c1-26-13-5-3-2-4-10(13)15-19-20-16(25-15)18-14(22)11-8-9(21(23)24)6-7-12(11)17/h2-8H,1H3,(H,18,20,22)
InChIKeyJKUNIYDHZIPIKU-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

N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
2-fluoro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577911
5-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 7294998
2,5-dichloro-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3546448
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790
methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7577907
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-ethylsulfanylbenzamide
CID 18576988
2-methylsulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 7565083
2-chloro-N-(3-methyl-1,2,4-oxadiazol-5-yl)-5-nitrobenzamide
CID 113234585
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dinitrobenzamide
CID 43977031
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide (CID 7295014) is 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide is CSc1ccccc1-c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide?
The InChIKey is JKUNIYDHZIPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c1-26-13-5-3-2-4-10(13)15-19-20-16(25-15)18-14(22)11-8-9(21(23)24)6-7-12(11)17/h2-8H,1H3,(H,18,20,22).
What are the key properties of 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide?
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-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 2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 7295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).