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

C18H16FN3O3S — CID 137223028

IUPAC5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2NC(=O)C(Cc3ccc(F)cc3)S2)ccc1O
InChIInChI=1S/C18H16FN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+
InChIKeyLMPXOCAGHMWLDY-KEBDBYFISA-N
MW373.41 g/mol
LogP2.70
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137223028) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137223028
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2NC(=O)C(Cc3ccc(F)cc3)S2)ccc1O
InChIInChI=1S/C18H16FN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+
InChIKeyLMPXOCAGHMWLDY-KEBDBYFISA-N
XLogP2.70
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711996
(2E)-5-[(2,3-dichlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135527385
(2Z)-5-[(4-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135932220
ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135786792
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135845562
(2E)-2-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135712273
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
N-(4-chlorophenyl)-2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135892769
(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137223028) is 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N/N=C2NC(=O)C(Cc3ccc(F)cc3)S2)ccc1O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LMPXOCAGHMWLDY-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 373.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137223028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).