3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid

C15H15NO4S — CID 5466324

IUPAC3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid
SMILESCOc1ccccc1/C(=N\OCCC(=O)O)c1cccs1
InChIInChI=1S/C15H15NO4S/c1-19-12-6-3-2-5-11(12)15(13-7-4-10-21-13)16-20-9-8-14(17)18/h2-7,10H,8-9H2,1H3,(H,17,18)/b16-15+
InChIKeyWFFUZDZJDDPFBI-FOCLMDBBSA-N
MW305.36 g/mol
LogP3.00
Rot. Bonds7

About 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid

3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid (PubChem CID 5466324) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid
PubChem CID5466324
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid
SMILESCOc1ccccc1/C(=N\OCCC(=O)O)c1cccs1
InChIInChI=1S/C15H15NO4S/c1-19-12-6-3-2-5-11(12)15(13-7-4-10-21-13)16-20-9-8-14(17)18/h2-7,10H,8-9H2,1H3,(H,17,18)/b16-15+
InChIKeyWFFUZDZJDDPFBI-FOCLMDBBSA-N
XLogP3.00
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid (CID 5466324) is 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid is COc1ccccc1/C(=N\OCCC(=O)O)c1cccs1.
What is the InChIKey of 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid?
The InChIKey is WFFUZDZJDDPFBI-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-12-6-3-2-5-11(12)15(13-7-4-10-21-13)16-20-9-8-14(17)18/h2-7,10H,8-9H2,1H3,(H,17,18)/b16-15+.
What are the key properties of 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid?
3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid has a molecular weight of 305.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(2-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 5466324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).