(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C23H16BrFN2O2S — CID 135642512

IUPAC(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H16BrFN2O2S/c24-19-12-16(6-11-20(19)29-14-15-4-2-1-3-5-15)13-21-22(28)27-23(30-21)26-18-9-7-17(25)8-10-18/h1-13H,14H2,(H,26,27,28)/b21-13+
InChIKeyCFWXMFWMICFBQN-FYJGNVAPSA-N
MW483.36 g/mol
LogP6.06
Rot. Bonds5

About (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135642512) has the molecular formula C23H16BrFN2O2S and a molecular weight of 483.36 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135642512
Molecular FormulaC23H16BrFN2O2S
Molecular Weight483.36 g/mol
Exact Mass482.01
IUPAC Name(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H16BrFN2O2S/c24-19-12-16(6-11-20(19)29-14-15-4-2-1-3-5-15)13-21-22(28)27-23(30-21)26-18-9-7-17(25)8-10-18/h1-13H,14H2,(H,26,27,28)/b21-13+
InChIKeyCFWXMFWMICFBQN-FYJGNVAPSA-N
XLogP6.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 56.06
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

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487951
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074846
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044048
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135642512) is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CFWXMFWMICFBQN-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16BrFN2O2S/c24-19-12-16(6-11-20(19)29-14-15-4-2-1-3-5-15)13-21-22(28)27-23(30-21)26-18-9-7-17(25)8-10-18/h1-13H,14H2,(H,26,27,28)/b21-13+.
What are the key properties of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 483.36 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135642512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).