(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H19BrN4O2S — CID 136878217

IUPAC(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-25(2)15-7-4-13(5-8-15)12-22-24-20-23-19(26)18(28-20)11-14-6-9-17(27-3)16(21)10-14/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12-
InChIKeyPRBWNNKVOKERFB-NWRRRYSJSA-N
MW459.37 g/mol
LogP4.12
Rot. Bonds5

About (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136878217) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136878217
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-25(2)15-7-4-13(5-8-15)12-22-24-20-23-19(26)18(28-20)11-14-6-9-17(27-3)16(21)10-14/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12-
InChIKeyPRBWNNKVOKERFB-NWRRRYSJSA-N
XLogP4.12
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514953
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231536
(2E)-5-benzylidene-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135736425
(2E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135802970
(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824781
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
(5E)-5-benzylidene-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206991
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(2E,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505964
(2E,5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135531577
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137207064
2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135531998

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136878217) is (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1Br.
What is the InChIKey of (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PRBWNNKVOKERFB-NWRRRYSJSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-25(2)15-7-4-13(5-8-15)12-22-24-20-23-19(26)18(28-20)11-14-6-9-17(27-3)16(21)10-14/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12-.
What are the key properties of (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 459.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136878217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).