(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H19ClFNO3S2 — CID 2272610

IUPAC(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3S2/c1-3-24-20(25)18(29-21(24)28)11-14-9-16(22)19(17(10-14)26-4-2)27-12-13-5-7-15(23)8-6-13/h5-11H,3-4,12H2,1-2H3/b18-11+
InChIKeyTZLXJVGHIKVASQ-WOJGMQOQSA-N
MW451.97 g/mol
LogP5.68
Rot. Bonds7

About (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2272610) has the molecular formula C21H19ClFNO3S2 and a molecular weight of 451.97 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2272610
Molecular FormulaC21H19ClFNO3S2
Molecular Weight451.97 g/mol
Exact Mass451.05
IUPAC Name(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3S2/c1-3-24-20(25)18(29-21(24)28)11-14-9-16(22)19(17(10-14)26-4-2)27-12-13-5-7-15(23)8-6-13/h5-11H,3-4,12H2,1-2H3/b18-11+
InChIKeyTZLXJVGHIKVASQ-WOJGMQOQSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2272610) is (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TZLXJVGHIKVASQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19ClFNO3S2/c1-3-24-20(25)18(29-21(24)28)11-14-9-16(22)19(17(10-14)26-4-2)27-12-13-5-7-15(23)8-6-13/h5-11H,3-4,12H2,1-2H3/b18-11+.
What are the key properties of (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.97 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2272610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).