prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C19H17FN2O3S — CID 143316906

IUPACprop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESC=CCOC(=O)/C(C#N)=C1\SC(/C=C\c2ccc(F)cc2)C(=O)N1CC
InChIInChI=1S/C19H17FN2O3S/c1-3-11-25-19(24)15(12-21)18-22(4-2)17(23)16(26-18)10-7-13-5-8-14(20)9-6-13/h3,5-10,16H,1,4,11H2,2H3/b10-7-,18-15-
InChIKeyNIRNQNKATIWDSF-OHPBUGIHSA-N
MW372.42 g/mol
LogP3.27
Rot. Bonds6

About prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 143316906) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameprop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID143316906
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Nameprop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESC=CCOC(=O)/C(C#N)=C1\SC(/C=C\c2ccc(F)cc2)C(=O)N1CC
InChIInChI=1S/C19H17FN2O3S/c1-3-11-25-19(24)15(12-21)18-22(4-2)17(23)16(26-18)10-7-13-5-8-14(20)9-6-13/h3,5-10,16H,1,4,11H2,2H3/b10-7-,18-15-
InChIKeyNIRNQNKATIWDSF-OHPBUGIHSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 143316906) is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=C1\SC(/C=C\c2ccc(F)cc2)C(=O)N1CC.
What is the InChIKey of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is NIRNQNKATIWDSF-OHPBUGIHSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-3-11-25-19(24)15(12-21)18-22(4-2)17(23)16(26-18)10-7-13-5-8-14(20)9-6-13/h3,5-10,16H,1,4,11H2,2H3/b10-7-,18-15-.
What are the key properties of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[(Z)-2-(4-fluorophenyl)ethenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 143316906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).