2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate

C20H19NO7S — CID 58283624

IUPAC2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2O)cc1
InChIInChI=1S/C20H19NO7S/c1-12(21-28-13(2)23)19(25)14-3-6-16(7-4-14)29-18-8-5-15(11-17(18)24)20(26)27-10-9-22/h3-8,11,22,24H,9-10H2,1-2H3/b21-12+
InChIKeyZOBBJXSMXPJQBB-CIAFOILYSA-N
MW417.44 g/mol
LogP2.81
Rot. Bonds8

About 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate

2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate (PubChem CID 58283624) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
PubChem CID58283624
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2O)cc1
InChIInChI=1S/C20H19NO7S/c1-12(21-28-13(2)23)19(25)14-3-6-16(7-4-14)29-18-8-5-15(11-17(18)24)20(26)27-10-9-22/h3-8,11,22,24H,9-10H2,1-2H3/b21-12+
InChIKeyZOBBJXSMXPJQBB-CIAFOILYSA-N
XLogP2.81
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate 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 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate?
The IUPAC name of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate (CID 58283624) is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate?
The canonical SMILES for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2O)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate?
The InChIKey is ZOBBJXSMXPJQBB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-12(21-28-13(2)23)19(25)14-3-6-16(7-4-14)29-18-8-5-15(11-17(18)24)20(26)27-10-9-22/h3-8,11,22,24H,9-10H2,1-2H3/b21-12+.
What are the key properties of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate?
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate has a molecular weight of 417.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate is sourced from PubChem (CID 58283624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).