(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C20H17F2N3O2S — CID 2365989

IUPAC(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESC=CCn1c(=O)/c(=C/c2c(F)cccc2F)s/c1=C(/C#N)C(=O)N1CCCC1
InChIInChI=1S/C20H17F2N3O2S/c1-2-8-25-19(27)17(11-13-15(21)6-5-7-16(13)22)28-20(25)14(12-23)18(26)24-9-3-4-10-24/h2,5-7,11H,1,3-4,8-10H2/b17-11-,20-14-
InChIKeyXUEBCFXZKJQMOX-UUMFAICXSA-N
MW401.44 g/mol
LogP1.50
Rot. Bonds4

About (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 2365989) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID2365989
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESC=CCn1c(=O)/c(=C/c2c(F)cccc2F)s/c1=C(/C#N)C(=O)N1CCCC1
InChIInChI=1S/C20H17F2N3O2S/c1-2-8-25-19(27)17(11-13-15(21)6-5-7-16(13)22)28-20(25)14(12-23)18(26)24-9-3-4-10-24/h2,5-7,11H,1,3-4,8-10H2/b17-11-,20-14-
InChIKeyXUEBCFXZKJQMOX-UUMFAICXSA-N
XLogP1.50
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 2365989) is (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is C=CCn1c(=O)/c(=C/c2c(F)cccc2F)s/c1=C(/C#N)C(=O)N1CCCC1.
What is the InChIKey of (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is XUEBCFXZKJQMOX-UUMFAICXSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-2-8-25-19(27)17(11-13-15(21)6-5-7-16(13)22)28-20(25)14(12-23)18(26)24-9-3-4-10-24/h2,5-7,11H,1,3-4,8-10H2/b17-11-,20-14-.
What are the key properties of (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 401.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 2365989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).