[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C22H19N3O4S — CID 76841551

IUPAC[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCn1c(=C(C#N)C(=O)Oc2ccc(CO)cc2)sc(=CNc2ccccc2)c1=O
InChIInChI=1S/C22H19N3O4S/c1-2-25-20(27)19(13-24-16-6-4-3-5-7-16)30-21(25)18(12-23)22(28)29-17-10-8-15(14-26)9-11-17/h3-11,13,24,26H,2,14H2,1H3
InChIKeyGEKSEBIVPPCNGC-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.55
Rot. Bonds6

About [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 76841551) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID76841551
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCn1c(=C(C#N)C(=O)Oc2ccc(CO)cc2)sc(=CNc2ccccc2)c1=O
InChIInChI=1S/C22H19N3O4S/c1-2-25-20(27)19(13-24-16-6-4-3-5-7-16)30-21(25)18(12-23)22(28)29-17-10-8-15(14-26)9-11-17/h3-11,13,24,26H,2,14H2,1H3
InChIKeyGEKSEBIVPPCNGC-UHFFFAOYSA-N
XLogP1.55
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 76841551) is [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCn1c(=C(C#N)C(=O)Oc2ccc(CO)cc2)sc(=CNc2ccccc2)c1=O.
What is the InChIKey of [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is GEKSEBIVPPCNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-25-20(27)19(13-24-16-6-4-3-5-7-16)30-21(25)18(12-23)22(28)29-17-10-8-15(14-26)9-11-17/h3-11,13,24,26H,2,14H2,1H3.
What are the key properties of [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 421.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 76841551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).