ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C13H9F3N4O5S2 — CID 56695396

IUPACethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H9F3N4O5S2/c1-2-25-10(22)9(21)17-11-18-19-12(27-11)26-8-4-3-6(13(14,15)16)5-7(8)20(23)24/h3-5H,2H2,1H3,(H,17,18,21)
InChIKeyQOGGNZNAVPTLMG-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 56695396) has the molecular formula C13H9F3N4O5S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID56695396
Molecular FormulaC13H9F3N4O5S2
Molecular Weight422.37 g/mol
Exact Mass422.00
IUPAC Nameethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H9F3N4O5S2/c1-2-25-10(22)9(21)17-11-18-19-12(27-11)26-8-4-3-6(13(14,15)16)5-7(8)20(23)24/h3-5H,2H2,1H3,(H,17,18,21)
InChIKeyQOGGNZNAVPTLMG-UHFFFAOYSA-N
XLogP3.12
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
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ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
CID 2780200
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 35770177
ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 10453266
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 16654164
4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 56695396) is ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is QOGGNZNAVPTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O5S2/c1-2-25-10(22)9(21)17-11-18-19-12(27-11)26-8-4-3-6(13(14,15)16)5-7(8)20(23)24/h3-5H,2H2,1H3,(H,17,18,21).
What are the key properties of ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 422.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 56695396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).