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

C18H14FNO2S2 — CID 87614900

IUPAC(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO2S2/c19-15-7-5-14(6-8-15)11-22-10-13-3-1-12(2-4-13)9-16-17(21)20-18(23)24-16/h1-9H,10-11H2,(H,20,21,23)/b16-9+
InChIKeyRHISKHIUHBZOQT-CXUHLZMHSA-N
MW359.45 g/mol
LogP4.03
Rot. Bonds5

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

(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87614900) has the molecular formula C18H14FNO2S2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87614900
Molecular FormulaC18H14FNO2S2
Molecular Weight359.45 g/mol
Exact Mass359.04
IUPAC Name(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO2S2/c19-15-7-5-14(6-8-15)11-22-10-13-3-1-12(2-4-13)9-16-17(21)20-18(23)24-16/h1-9H,10-11H2,(H,20,21,23)/b16-9+
InChIKeyRHISKHIUHBZOQT-CXUHLZMHSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.03
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

(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345784

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87614900) is (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(COCc2ccc(F)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RHISKHIUHBZOQT-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14FNO2S2/c19-15-7-5-14(6-8-15)11-22-10-13-3-1-12(2-4-13)9-16-17(21)20-18(23)24-16/h1-9H,10-11H2,(H,20,21,23)/b16-9+.
What are the key properties of (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87614900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).