[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate

C21H20N2O5S — CID 145376679

IUPAC[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)c(C#N)c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-20(25)28-23-14(2)21(26)15-4-6-17(7-5-15)29-18-8-9-19(27-11-10-24)16(12-18)13-22/h4-9,12,24H,3,10-11H2,1-2H3/b23-14+
InChIKeyRMKHTUNLMOXMDM-OEAKJJBVSA-N
MW412.47 g/mol
LogP3.59
Rot. Bonds9

About [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate

[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate (PubChem CID 145376679) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
PubChem CID145376679
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)c(C#N)c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-20(25)28-23-14(2)21(26)15-4-6-17(7-5-15)29-18-8-9-19(27-11-10-24)16(12-18)13-22/h4-9,12,24H,3,10-11H2,1-2H3/b23-14+
InChIKeyRMKHTUNLMOXMDM-OEAKJJBVSA-N
XLogP3.59
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate 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

5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
CID 137469341
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
CID 145376707
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131
[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 76740536
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 130271916
[(E)-[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283613
[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 89125636
[(E)-[1-[4-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283566
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283589

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate (CID 145376679) is [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate is CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)c(C#N)c2)cc1.
What is the InChIKey of [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The InChIKey is RMKHTUNLMOXMDM-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-20(25)28-23-14(2)21(26)15-4-6-17(7-5-15)29-18-8-9-19(27-11-10-24)16(12-18)13-22/h4-9,12,24H,3,10-11H2,1-2H3/b23-14+.
What are the key properties of [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate has a molecular weight of 412.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate is sourced from PubChem (CID 145376679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).