N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide

C12H12N4O4S — CID 708650

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12N4O4S/c1-3-10-14-15-12(21-10)13-11(17)7-4-5-9(20-2)8(6-7)16(18)19/h4-6H,3H2,1-2H3,(H,13,15,17)
InChIKeyXVQJREKQBOXYTM-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.27
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 708650) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID708650
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12N4O4S/c1-3-10-14-15-12(21-10)13-11(17)7-4-5-9(20-2)8(6-7)16(18)19/h4-6H,3H2,1-2H3,(H,13,15,17)
InChIKeyXVQJREKQBOXYTM-UHFFFAOYSA-N
XLogP2.27
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.27
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-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 17193269
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17193270
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858
N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
CID 115608630
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide (CID 708650) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide is CCc1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is XVQJREKQBOXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-3-10-14-15-12(21-10)13-11(17)7-4-5-9(20-2)8(6-7)16(18)19/h4-6H,3H2,1-2H3,(H,13,15,17).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 308.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 708650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).