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

C13H9N5O4S — CID 90602788

IUPACN-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCc1nc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cs1
InChIInChI=1S/C13H9N5O4S/c1-7-14-10(6-23-7)12-16-17-13(22-12)15-11(19)8-3-2-4-9(5-8)18(20)21/h2-6H,1H3,(H,15,17,19)
InChIKeyRGMNWPVSNGEQQF-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.66
Rot. Bonds4

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

N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (PubChem CID 90602788) has the molecular formula C13H9N5O4S and a molecular weight of 331.31 g/mol. Its IUPAC name is N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
PubChem CID90602788
Molecular FormulaC13H9N5O4S
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC NameN-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCc1nc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cs1
InChIInChI=1S/C13H9N5O4S/c1-7-14-10(6-23-7)12-16-17-13(22-12)15-11(19)8-3-2-4-9(5-8)18(20)21/h2-6H,1H3,(H,15,17,19)
InChIKeyRGMNWPVSNGEQQF-UHFFFAOYSA-N
XLogP2.66
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 90602930
3,5-dimethyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90602756
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
2-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90602753
2,5-dimethyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90602901
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 43973168
3-methoxy-N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 90602900
3,5-dinitro-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4536722
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90602831
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (CID 90602788) is N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is Cc1nc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cs1.
What is the InChIKey of N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is RGMNWPVSNGEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4S/c1-7-14-10(6-23-7)12-16-17-13(22-12)15-11(19)8-3-2-4-9(5-8)18(20)21/h2-6H,1H3,(H,15,17,19).
What are the key properties of N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 331.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 90602788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).