prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C20H21N3O4S — CID 44578859

IUPACprop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESC=CCOC(=O)/C(C#N)=C1\SC(CNc2ccc(C(C)=O)cc2)C(=O)N1CC
InChIInChI=1S/C20H21N3O4S/c1-4-10-27-20(26)16(11-21)19-23(5-2)18(25)17(28-19)12-22-15-8-6-14(7-9-15)13(3)24/h4,6-9,17,22H,1,5,10,12H2,2-3H3/b19-16-
InChIKeyYIDXKEGWLMTUBI-MNDPQUGUSA-N
MW399.47 g/mol
LogP2.73
Rot. Bonds8

About prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 44578859) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameprop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID44578859
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameprop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESC=CCOC(=O)/C(C#N)=C1\SC(CNc2ccc(C(C)=O)cc2)C(=O)N1CC
InChIInChI=1S/C20H21N3O4S/c1-4-10-27-20(26)16(11-21)19-23(5-2)18(25)17(28-19)12-22-15-8-6-14(7-9-15)13(3)24/h4,6-9,17,22H,1,5,10,12H2,2-3H3/b19-16-
InChIKeyYIDXKEGWLMTUBI-MNDPQUGUSA-N
XLogP2.73
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 44578859) is prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is C=CCOC(=O)/C(C#N)=C1\SC(CNc2ccc(C(C)=O)cc2)C(=O)N1CC.
What is the InChIKey of prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is YIDXKEGWLMTUBI-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-10-27-20(26)16(11-21)19-23(5-2)18(25)17(28-19)12-22-15-8-6-14(7-9-15)13(3)24/h4,6-9,17,22H,1,5,10,12H2,2-3H3/b19-16-.
What are the key properties of prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 399.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2Z)-2-[5-[(4-acetylanilino)methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 44578859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).