(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one

C21H20F2N2O2S — CID 9486138

IUPAC(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2/S/C(=N/c3ccc(F)cc3F)N(CC(C)C)C2=O)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13(2)12-25-20(26)19(10-14-5-4-6-16(9-14)27-3)28-21(25)24-18-8-7-15(22)11-17(18)23/h4-11,13H,12H2,1-3H3/b19-10+,24-21+
InChIKeyIVRGDQWMUOZECQ-AUNKUFDMSA-N
MW402.47 g/mol
LogP5.23
Rot. Bonds5

About (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one

(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 9486138) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
PubChem CID9486138
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2/S/C(=N/c3ccc(F)cc3F)N(CC(C)C)C2=O)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13(2)12-25-20(26)19(10-14-5-4-6-16(9-14)27-3)28-21(25)24-18-8-7-15(22)11-17(18)23/h4-11,13H,12H2,1-3H3/b19-10+,24-21+
InChIKeyIVRGDQWMUOZECQ-AUNKUFDMSA-N
XLogP5.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(2,4-difluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486139
(5E)-2-(2,4-difluorophenyl)imino-5-[(2-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486140
(5Z)-2-(2,4-difluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485982
(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486108
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485805
(5E)-2-(3-chlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486580
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486097
(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145785
(5Z)-2-(4-fluorophenyl)imino-5-[[4-(hydroxymethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 118542179

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 9486138) is (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is COc1cccc(/C=C2/S/C(=N/c3ccc(F)cc3F)N(CC(C)C)C2=O)c1.
What is the InChIKey of (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The InChIKey is IVRGDQWMUOZECQ-AUNKUFDMSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-13(2)12-25-20(26)19(10-14-5-4-6-16(9-14)27-3)28-21(25)24-18-8-7-15(22)11-17(18)23/h4-11,13H,12H2,1-3H3/b19-10+,24-21+.
What are the key properties of (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
(5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 402.47 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,4-difluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).