[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate

C13H12N2O2S — CID 2924275

IUPAC[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESNC(=NOC(=O)Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c14-13(10-5-2-1-3-6-10)15-17-12(16)9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15)
InChIKeyZBFHHZGTMPQGAA-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.15
Rot. Bonds4

About [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate

[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate (PubChem CID 2924275) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate
PubChem CID2924275
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESNC(=NOC(=O)Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c14-13(10-5-2-1-3-6-10)15-17-12(16)9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15)
InChIKeyZBFHHZGTMPQGAA-UHFFFAOYSA-N
XLogP2.15
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate (CID 2924275) is [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate is NC(=NOC(=O)Cc1cccs1)c1ccccc1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The InChIKey is ZBFHHZGTMPQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-13(10-5-2-1-3-6-10)15-17-12(16)9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15).
What are the key properties of [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate?
[[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate has a molecular weight of 260.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 2-thiophen-2-ylacetate is sourced from PubChem (CID 2924275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).