ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate

C18H18N6O3S — CID 132803557

IUPACethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O3S/c1-3-27-17(25)16(20-19-13-9-11-15(26-2)12-10-13)28-18-21-22-23-24(18)14-7-5-4-6-8-14/h4-12,19H,3H2,1-2H3/b20-16+
InChIKeyAZFROTNHXPFJEL-CAPFRKAQSA-N
MW398.45 g/mol
LogP2.75
Rot. Bonds6

About ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate

ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate (PubChem CID 132803557) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
PubChem CID132803557
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Nameethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O3S/c1-3-27-17(25)16(20-19-13-9-11-15(26-2)12-10-13)28-18-21-22-23-24(18)14-7-5-4-6-8-14/h4-12,19H,3H2,1-2H3/b20-16+
InChIKeyAZFROTNHXPFJEL-CAPFRKAQSA-N
XLogP2.75
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate 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 (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate (CID 132803557) is ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate is CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The InChIKey is AZFROTNHXPFJEL-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-3-27-17(25)16(20-19-13-9-11-15(26-2)12-10-13)28-18-21-22-23-24(18)14-7-5-4-6-8-14/h4-12,19H,3H2,1-2H3/b20-16+.
What are the key properties of ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate has a molecular weight of 398.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 132803557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).