(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C17H9BrI2N4O4S — CID 136715824

IUPAC(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2cc(I)cc(I)c2O)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9BrI2N4O4S/c18-11-2-1-8(3-13(11)24(27)28)4-14-16(26)22-17(29-14)23-21-7-9-5-10(19)6-12(20)15(9)25/h1-7,25H,(H,22,23,26)/b14-4+,21-7-
InChIKeyDNCMNILSPPKQFD-SCFFWXAASA-N
MW699.06 g/mol
LogP4.87
Rot. Bonds4

About (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136715824) has the molecular formula C17H9BrI2N4O4S and a molecular weight of 699.06 g/mol. Its IUPAC name is (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136715824
Molecular FormulaC17H9BrI2N4O4S
Molecular Weight699.06 g/mol
Exact Mass697.76
IUPAC Name(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2cc(I)cc(I)c2O)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9BrI2N4O4S/c18-11-2-1-8(3-13(11)24(27)28)4-14-16(26)22-17(29-14)23-21-7-9-5-10(19)6-12(20)15(9)25/h1-7,25H,(H,22,23,26)/b14-4+,21-7-
InChIKeyDNCMNILSPPKQFD-SCFFWXAASA-N
XLogP4.87
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.06
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135759606
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135419575
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206884
(2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135828153
2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135460162
(2E,5E)-2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824799
2-[(2-chlorophenyl)methylidenehydrazinylidene]-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136914336
(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824781
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065025

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136715824) is (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C/c2cc(I)cc(I)c2O)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is DNCMNILSPPKQFD-SCFFWXAASA-N. The full InChI is InChI=1S/C17H9BrI2N4O4S/c18-11-2-1-8(3-13(11)24(27)28)4-14-16(26)22-17(29-14)23-21-7-9-5-10(19)6-12(20)15(9)25/h1-7,25H,(H,22,23,26)/b14-4+,21-7-.
What are the key properties of (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 699.06 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136715824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).