2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid

C15H15NO4S — CID 88771344

IUPAC2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=NO)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4S/c1-15(2,14(17)18)20-11-7-5-10(6-8-11)13(16-19)12-4-3-9-21-12/h3-9,19H,1-2H3,(H,17,18)
InChIKeyVMSHMFOOCGHYKV-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid

2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid (PubChem CID 88771344) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid
PubChem CID88771344
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=NO)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4S/c1-15(2,14(17)18)20-11-7-5-10(6-8-11)13(16-19)12-4-3-9-21-12/h3-9,19H,1-2H3,(H,17,18)
InChIKeyVMSHMFOOCGHYKV-UHFFFAOYSA-N
XLogP3.22
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid (CID 88771344) is 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C(=NO)c2cccs2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is VMSHMFOOCGHYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-15(2,14(17)18)20-11-7-5-10(6-8-11)13(16-19)12-4-3-9-21-12/h3-9,19H,1-2H3,(H,17,18).
What are the key properties of 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid?
2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 305.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 88771344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).