(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C17H12ClFN2O3S — CID 137034485

IUPAC(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1O
InChIInChI=1S/C17H12ClFN2O3S/c1-24-13-7-9(6-12(18)15(13)22)8-14-16(23)21-17(25-14)20-11-4-2-10(19)3-5-11/h2-8,22H,1H3,(H,20,21,23)/b14-8+
InChIKeyFUCVYIXXYGRECN-RIYZIHGNSA-N
MW378.81 g/mol
LogP4.08
Rot. Bonds3

About (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137034485) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137034485
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1O
InChIInChI=1S/C17H12ClFN2O3S/c1-24-13-7-9(6-12(18)15(13)22)8-14-16(23)21-17(25-14)20-11-4-2-10(19)3-5-11/h2-8,22H,1H3,(H,20,21,23)/b14-8+
InChIKeyFUCVYIXXYGRECN-RIYZIHGNSA-N
XLogP4.08
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074100
(5Z)-2-(4-fluorophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135589210
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034544
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183
(5E)-2-(4-hydroxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135714933
4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567857
(5Z)-2-(4-fluorophenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135659332
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020418

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137034485) is (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1O.
What is the InChIKey of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FUCVYIXXYGRECN-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c1-24-13-7-9(6-12(18)15(13)22)8-14-16(23)21-17(25-14)20-11-4-2-10(19)3-5-11/h2-8,22H,1H3,(H,20,21,23)/b14-8+.
What are the key properties of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 378.81 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137034485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).