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

C17H11ClFNO2S2 — CID 1278132

IUPAC(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C17H11ClFNO2S2/c18-13-7-11(8-15-16(21)20-17(23)24-15)3-6-14(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,23)/b15-8+
InChIKeyZVERSDWSMSUDNZ-OVCLIPMQSA-N
MW379.87 g/mol
LogP4.55
Rot. Bonds4

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

(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1278132) has the molecular formula C17H11ClFNO2S2 and a molecular weight of 379.87 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1278132
Molecular FormulaC17H11ClFNO2S2
Molecular Weight379.87 g/mol
Exact Mass378.99
IUPAC Name(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C17H11ClFNO2S2/c18-13-7-11(8-15-16(21)20-17(23)24-15)3-6-14(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,23)/b15-8+
InChIKeyZVERSDWSMSUDNZ-OVCLIPMQSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[[3-Chloro-4-(2-cyclohexylethoxy)phenyl]methylene]-2,4-thiazolidinedione
CID 46836953
(5Z)-5-[4-(benzyloxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1204907
N-[(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175451
(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277789
5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxybenzylidene]thiazolidine-2,4-dione
CID 25008854
(5Z)-5-[(3-chloro-4-cyclohexyloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 46836201
(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836202
(5Z)-5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836203
(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836204
(5Z)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 46836402
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
(5Z)-5-[[3-chloro-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836465

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1278132) is (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZVERSDWSMSUDNZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H11ClFNO2S2/c18-13-7-11(8-15-16(21)20-17(23)24-15)3-6-14(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,23)/b15-8+.
What are the key properties of (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.87 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1278132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).