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

C21H18N2O6S — CID 58283569

IUPAC2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2C#N)cc1
InChIInChI=1S/C21H18N2O6S/c1-13(23-29-14(2)25)20(26)15-3-6-18(7-4-15)30-19-8-5-16(11-17(19)12-22)21(27)28-10-9-24/h3-8,11,24H,9-10H2,1-2H3/b23-13+
InChIKeyJSPMOTGPJCNRDX-YDZHTSKRSA-N
MW426.45 g/mol
LogP2.98
Rot. Bonds8

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

2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate (PubChem CID 58283569) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
PubChem CID58283569
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2C#N)cc1
InChIInChI=1S/C21H18N2O6S/c1-13(23-29-14(2)25)20(26)15-3-6-18(7-4-15)30-19-8-5-16(11-17(19)12-22)21(27)28-10-9-24/h3-8,11,24H,9-10H2,1-2H3/b23-13+
InChIKeyJSPMOTGPJCNRDX-YDZHTSKRSA-N
XLogP2.98
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
CID 58283624
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 89125636
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 76740536
[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 145376679
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 144937710
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283589
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
[(E)-[1-cyano-2-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-[4-[2-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate;[(E)-[1-[4-[4-(2-hydroxyethoxy)-N-methylanilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]selanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanyl-2-methylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 172934917

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate?
The IUPAC name of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate (CID 58283569) is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate?
The canonical SMILES for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2C#N)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate?
The InChIKey is JSPMOTGPJCNRDX-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-13(23-29-14(2)25)20(26)15-3-6-18(7-4-15)30-19-8-5-16(11-17(19)12-22)21(27)28-10-9-24/h3-8,11,24H,9-10H2,1-2H3/b23-13+.
What are the key properties of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate?
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate has a molecular weight of 426.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 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-cyanobenzoate is sourced from PubChem (CID 58283569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).