5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C25H20BrFN2O2S — CID 135487951

IUPAC5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)S2)c1
InChIInChI=1S/C25H20BrFN2O2S/c1-15-9-16(2)11-20(10-15)28-25-29-24(30)23(32-25)13-18-5-8-22(21(26)12-18)31-14-17-3-6-19(27)7-4-17/h3-13H,14H2,1-2H3,(H,28,29,30)
InChIKeyKNUVWAFCURMCSG-UHFFFAOYSA-N
MW511.42 g/mol
LogP6.68
Rot. Bonds5

About 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487951) has the molecular formula C25H20BrFN2O2S and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135487951
Molecular FormulaC25H20BrFN2O2S
Molecular Weight511.42 g/mol
Exact Mass510.04
IUPAC Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)S2)c1
InChIInChI=1S/C25H20BrFN2O2S/c1-15-9-16(2)11-20(10-15)28-25-29-24(30)23(32-25)13-18-5-8-22(21(26)12-18)31-14-17-3-6-19(27)7-4-17/h3-13H,14H2,1-2H3,(H,28,29,30)
InChIKeyKNUVWAFCURMCSG-UHFFFAOYSA-N
XLogP6.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.68
H-Bond Donors ≤ 51
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)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642512
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592707
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135449372
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137050811
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135487034
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079562

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135487951) is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)S2)c1.
What is the InChIKey of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KNUVWAFCURMCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2O2S/c1-15-9-16(2)11-20(10-15)28-25-29-24(30)23(32-25)13-18-5-8-22(21(26)12-18)31-14-17-3-6-19(27)7-4-17/h3-13H,14H2,1-2H3,(H,28,29,30).
What are the key properties of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 511.42 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).