(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H18FN3O2S — CID 135749691

IUPAC(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(F)cc3)S2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-12(14-5-9-16(25-2)10-6-14)22-23-19-21-18(24)17(26-19)11-13-3-7-15(20)8-4-13/h3-10,17H,11H2,1-2H3,(H,21,23,24)/b22-12+/t17-/m0/s1
InChIKeyKDYGSHLNSZKUHC-QQZPLFJDSA-N
MW371.44 g/mol
LogP3.39
Rot. Bonds5

About (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135749691) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135749691
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(F)cc3)S2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-12(14-5-9-16(25-2)10-6-14)22-23-19-21-18(24)17(26-19)11-13-3-7-15(20)8-4-13/h3-10,17H,11H2,1-2H3,(H,21,23,24)/b22-12+/t17-/m0/s1
InChIKeyKDYGSHLNSZKUHC-QQZPLFJDSA-N
XLogP3.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 137206228
(2E,5S)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135749663
(2Z,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135896137
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135617322
(2Z,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136869245
(2Z,5S)-5-[(4-bromophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135920461
(2E,5S)-5-[(4-chlorophenyl)methyl]-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135748348
(2E)-5-[(3-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473275
(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136720544
(2E)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135473220
(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135749666
(2Z,5S)-5-[(3-chlorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136849999

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135749691) is (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(F)cc3)S2)cc1.
What is the InChIKey of (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KDYGSHLNSZKUHC-QQZPLFJDSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-12(14-5-9-16(25-2)10-6-14)22-23-19-21-18(24)17(26-19)11-13-3-7-15(20)8-4-13/h3-10,17H,11H2,1-2H3,(H,21,23,24)/b22-12+/t17-/m0/s1.
What are the key properties of (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 371.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135749691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).