(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H14F2N2OS2 — CID 177391613

IUPAC(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1N1CCCCC1
InChIInChI=1S/C15H14F2N2OS2/c16-11-5-4-10(12(17)9-11)8-13-14(20)19(15(21)22-13)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2/b13-8+
InChIKeyOZZLUYULBXJQEX-MDWZMJQESA-N
MW340.42 g/mol
LogP3.57
Rot. Bonds2

About (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177391613) has the molecular formula C15H14F2N2OS2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID177391613
Molecular FormulaC15H14F2N2OS2
Molecular Weight340.42 g/mol
Exact Mass340.05
IUPAC Name(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1N1CCCCC1
InChIInChI=1S/C15H14F2N2OS2/c16-11-5-4-10(12(17)9-11)8-13-14(20)19(15(21)22-13)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2/b13-8+
InChIKeyOZZLUYULBXJQEX-MDWZMJQESA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
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

N-[5-[(2,4-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501569
5-[(2,5-dimethoxyphenyl)methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763598
3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3121270
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763612
(5Z)-3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2029627
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471050
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
(5Z)-3-(3-fluorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346461
4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409731

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177391613) is (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1N1CCCCC1.
What is the InChIKey of (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OZZLUYULBXJQEX-MDWZMJQESA-N. The full InChI is InChI=1S/C15H14F2N2OS2/c16-11-5-4-10(12(17)9-11)8-13-14(20)19(15(21)22-13)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2/b13-8+.
What are the key properties of (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-difluorophenyl)methylidene]-3-piperidin-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177391613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).