(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C18H13F2NO2S2 — CID 162579593

IUPAC(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESC/C=C/C(F)(F)c1cccc(-c2ccc(/C=C3/SC(=O)NC3=S)o2)c1
InChIInChI=1S/C18H13F2NO2S2/c1-2-8-18(19,20)12-5-3-4-11(9-12)14-7-6-13(23-14)10-15-16(24)21-17(22)25-15/h2-10H,1H3,(H,21,22,24)/b8-2+,15-10+
InChIKeyDBXAYKHFEWMNJO-MUOTVJORSA-N
MW377.44 g/mol
LogP5.74
Rot. Bonds4

About (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 162579593) has the molecular formula C18H13F2NO2S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID162579593
Molecular FormulaC18H13F2NO2S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC Name(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESC/C=C/C(F)(F)c1cccc(-c2ccc(/C=C3/SC(=O)NC3=S)o2)c1
InChIInChI=1S/C18H13F2NO2S2/c1-2-8-18(19,20)12-5-3-4-11(9-12)14-7-6-13(23-14)10-15-16(24)21-17(22)25-15/h2-10H,1H3,(H,21,22,24)/b8-2+,15-10+
InChIKeyDBXAYKHFEWMNJO-MUOTVJORSA-N
XLogP5.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 162579593) is (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is C/C=C/C(F)(F)c1cccc(-c2ccc(/C=C3/SC(=O)NC3=S)o2)c1.
What is the InChIKey of (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is DBXAYKHFEWMNJO-MUOTVJORSA-N. The full InChI is InChI=1S/C18H13F2NO2S2/c1-2-8-18(19,20)12-5-3-4-11(9-12)14-7-6-13(23-14)10-15-16(24)21-17(22)25-15/h2-10H,1H3,(H,21,22,24)/b8-2+,15-10+.
What are the key properties of (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
(5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 377.44 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 162579593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).