[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C15H16N4O6S — CID 55394390

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2snnc2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6S/c1-3-10-14(26-18-17-10)15(21)25-8-13(20)16-11-6-5-9(24-4-2)7-12(11)19(22)23/h5-7H,3-4,8H2,1-2H3,(H,16,20)
InChIKeyMWBKVCPQIITKOS-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.20
Rot. Bonds8

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 55394390) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID55394390
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2snnc2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6S/c1-3-10-14(26-18-17-10)15(21)25-8-13(20)16-11-6-5-9(24-4-2)7-12(11)19(22)23/h5-7H,3-4,8H2,1-2H3,(H,16,20)
InChIKeyMWBKVCPQIITKOS-UHFFFAOYSA-N
XLogP2.20
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535714
2-O-[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209850
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
CID 26061714
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 27985221
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 55394390) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2snnc2CC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is MWBKVCPQIITKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-3-10-14(26-18-17-10)15(21)25-8-13(20)16-11-6-5-9(24-4-2)7-12(11)19(22)23/h5-7H,3-4,8H2,1-2H3,(H,16,20).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 55394390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).