(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C18H14BrIN2O2S — CID 137020158

IUPAC(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(I)c3)S2)cc1
InChIInChI=1S/C18H14BrIN2O2S/c1-2-10-3-5-12(6-4-10)21-18-22-17(24)15(25-18)9-11-7-13(19)16(23)14(20)8-11/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-
InChIKeySLPOFZHJMJCULL-DHDCSXOGSA-N
MW529.20 g/mol
LogP5.21
Rot. Bonds3

About (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137020158) has the molecular formula C18H14BrIN2O2S and a molecular weight of 529.20 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137020158
Molecular FormulaC18H14BrIN2O2S
Molecular Weight529.20 g/mol
Exact Mass527.90
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(I)c3)S2)cc1
InChIInChI=1S/C18H14BrIN2O2S/c1-2-10-3-5-12(6-4-10)21-18-22-17(24)15(25-18)9-11-7-13(19)16(23)14(20)8-11/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-
InChIKeySLPOFZHJMJCULL-DHDCSXOGSA-N
XLogP5.21
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.20
LogP ≤ 55.21
H-Bond Donors ≤ 52
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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
(5Z)-5-[[3-bromo-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020547
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(3-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135515725
(5Z)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021185
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
(5Z)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020835
(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021466
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020186
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063888
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137020158) is (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(I)c3)S2)cc1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SLPOFZHJMJCULL-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14BrIN2O2S/c1-2-10-3-5-12(6-4-10)21-18-22-17(24)15(25-18)9-11-7-13(19)16(23)14(20)8-11/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 529.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).