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

C18H14FNOS2 — CID 2042422

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H14FNOS2/c1-12(14-5-3-2-4-6-14)20-17(21)16(23-18(20)22)11-13-7-9-15(19)10-8-13/h2-12H,1H3/b16-11+/t12-/m0/s1
InChIKeyLKNREEINIRIZAN-JASJWYONSA-N
MW343.45 g/mol
LogP4.79
Rot. Bonds3

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

(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2042422) has the molecular formula C18H14FNOS2 and a molecular weight of 343.45 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2042422
Molecular FormulaC18H14FNOS2
Molecular Weight343.45 g/mol
Exact Mass343.05
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H14FNOS2/c1-12(14-5-3-2-4-6-14)20-17(21)16(23-18(20)22)11-13-7-9-15(19)10-8-13/h2-12H,1H3/b16-11+/t12-/m0/s1
InChIKeyLKNREEINIRIZAN-JASJWYONSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350618
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4613534
(5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39911233
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459824
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2042422) is (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LKNREEINIRIZAN-JASJWYONSA-N. The full InChI is InChI=1S/C18H14FNOS2/c1-12(14-5-3-2-4-6-14)20-17(21)16(23-18(20)22)11-13-7-9-15(19)10-8-13/h2-12H,1H3/b16-11+/t12-/m0/s1.
What are the key properties of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.45 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2042422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).