[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate

C14H13N3O4S — CID 6288334

IUPAC[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1cccs1
InChIInChI=1S/C14H13N3O4S/c15-13(8-10-3-5-11(6-4-10)17(19)20)16-21-14(18)9-12-2-1-7-22-12/h1-7H,8-9H2,(H2,15,16)
InChIKeyKEZHOXUIUNYIOY-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.26
Rot. Bonds6

About [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate (PubChem CID 6288334) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate
PubChem CID6288334
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1cccs1
InChIInChI=1S/C14H13N3O4S/c15-13(8-10-3-5-11(6-4-10)17(19)20)16-21-14(18)9-12-2-1-7-22-12/h1-7H,8-9H2,(H2,15,16)
InChIKeyKEZHOXUIUNYIOY-UHFFFAOYSA-N
XLogP2.26
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate 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 [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate?
The IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate (CID 6288334) is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate?
The canonical SMILES for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate is N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1cccs1.
What is the InChIKey of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate?
The InChIKey is KEZHOXUIUNYIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c15-13(8-10-3-5-11(6-4-10)17(19)20)16-21-14(18)9-12-2-1-7-22-12/h1-7H,8-9H2,(H2,15,16).
What are the key properties of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate?
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate has a molecular weight of 319.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-thiophen-2-ylacetate is sourced from PubChem (CID 6288334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).