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

C18H15FN4O3S — CID 135593617

IUPAC(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC(=N/N=C1\NC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3S/c1-11(13-5-7-14(19)8-6-13)21-22-18-20-17(24)16(27-18)10-12-3-2-4-15(9-12)23(25)26/h2-9,16H,10H2,1H3,(H,20,22,24)/t16-/m0/s1
InChIKeyHFAACEHXCYBKJO-INIZCTEOSA-N
MW386.41 g/mol
LogP3.29
Rot. Bonds5

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

(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135593617) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135593617
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC(=N/N=C1\NC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3S/c1-11(13-5-7-14(19)8-6-13)21-22-18-20-17(24)16(27-18)10-12-3-2-4-15(9-12)23(25)26/h2-9,16H,10H2,1H3,(H,20,22,24)/t16-/m0/s1
InChIKeyHFAACEHXCYBKJO-INIZCTEOSA-N
XLogP3.29
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135480835
(2E,5S)-5-[(4-chlorophenyl)methyl]-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135748348
(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135749691
(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
(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
5-benzyl-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184948
5-benzyl-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505620
(2Z,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136869245
(2E,5R)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135763917
(2Z)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135788955

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135593617) is (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is CC(=N/N=C1\NC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1.
What is the InChIKey of (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is HFAACEHXCYBKJO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-11(13-5-7-14(19)8-6-13)21-22-18-20-17(24)16(27-18)10-12-3-2-4-15(9-12)23(25)26/h2-9,16H,10H2,1H3,(H,20,22,24)/t16-/m0/s1.
What are the key properties of (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 386.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135593617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).