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

C23H16BrIN2O2S — CID 137062976

IUPAC(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2I)S/C1=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H16BrIN2O2S/c24-17-10-11-20(29-14-15-6-2-1-3-7-15)16(12-17)13-21-22(28)27-23(30-21)26-19-9-5-4-8-18(19)25/h1-13H,14H2,(H,26,27,28)/b21-13+
InChIKeyIGRJZCURHZXDIQ-FYJGNVAPSA-N
MW591.27 g/mol
LogP6.52
Rot. Bonds5

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137062976) has the molecular formula C23H16BrIN2O2S and a molecular weight of 591.27 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137062976
Molecular FormulaC23H16BrIN2O2S
Molecular Weight591.27 g/mol
Exact Mass589.92
IUPAC Name(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2I)S/C1=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H16BrIN2O2S/c24-17-10-11-20(29-14-15-6-2-1-3-7-15)16(12-17)13-21-22(28)27-23(30-21)26-19-9-5-4-8-18(19)25/h1-13H,14H2,(H,26,27,28)/b21-13+
InChIKeyIGRJZCURHZXDIQ-FYJGNVAPSA-N
XLogP6.52
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079687
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051193
(5Z)-2-(2-chlorophenyl)imino-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137071708
(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-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137140305
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050193
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139041
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173799

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one (CID 137062976) is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2I)S/C1=C/c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IGRJZCURHZXDIQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16BrIN2O2S/c24-17-10-11-20(29-14-15-6-2-1-3-7-15)16(12-17)13-21-22(28)27-23(30-21)26-19-9-5-4-8-18(19)25/h1-13H,14H2,(H,26,27,28)/b21-13+.
What are the key properties of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 591.27 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137062976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).