ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate

C16H16N4O4S — CID 11013830

IUPACethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1ccccc1N
InChIInChI=1S/C16H16N4O4S/c1-2-24-16(21)15(25-14-9-4-3-8-13(14)17)19-18-11-6-5-7-12(10-11)20(22)23/h3-10,18H,2,17H2,1H3/b19-15+
InChIKeyPYUJQBGELNYBGU-XDJHFCHBSA-N
MW360.40 g/mol
LogP3.26
Rot. Bonds5

About ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate

ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate (PubChem CID 11013830) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
PubChem CID11013830
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Nameethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1ccccc1N
InChIInChI=1S/C16H16N4O4S/c1-2-24-16(21)15(25-14-9-4-3-8-13(14)17)19-18-11-6-5-7-12(10-11)20(22)23/h3-10,18H,2,17H2,1H3/b19-15+
InChIKeyPYUJQBGELNYBGU-XDJHFCHBSA-N
XLogP3.26
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 87843785
ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
CID 59139809
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3581066
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
propyl N-(3-nitrophenyl)carbamate
CID 522989
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate (CID 11013830) is ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1ccccc1N.
What is the InChIKey of ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is PYUJQBGELNYBGU-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-2-24-16(21)15(25-14-9-4-3-8-13(14)17)19-18-11-6-5-7-12(10-11)20(22)23/h3-10,18H,2,17H2,1H3/b19-15+.
What are the key properties of ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate?
ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 360.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 11013830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).