ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

C13H12N4O5S — CID 698443

IUPACethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N/C(C)=O)s1
InChIInChI=1S/C13H12N4O5S/c1-3-22-12(19)11-15-16(13(23-11)14-8(2)18)9-6-4-5-7-10(9)17(20)21/h4-7H,3H2,1-2H3/b14-13-
InChIKeyAWJRSFJYSCQCOC-YPKPFQOOSA-N
MW336.33 g/mol
LogP1.47
Rot. Bonds4

About ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 698443) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID698443
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Nameethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N/C(C)=O)s1
InChIInChI=1S/C13H12N4O5S/c1-3-22-12(19)11-15-16(13(23-11)14-8(2)18)9-6-4-5-7-10(9)17(20)21/h4-7H,3H2,1-2H3/b14-13-
InChIKeyAWJRSFJYSCQCOC-YPKPFQOOSA-N
XLogP1.47
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
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'}

Analyze ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (CID 698443) is ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N/C(C)=O)s1.
What is the InChIKey of ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is AWJRSFJYSCQCOC-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-3-22-12(19)11-15-16(13(23-11)14-8(2)18)9-6-4-5-7-10(9)17(20)21/h4-7H,3H2,1-2H3/b14-13-.
What are the key properties of ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 698443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).