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

C17H10BrClN4O3S — CID 135759606

IUPAC(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=Cc2ccccc2Cl)SC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10BrClN4O3S/c18-12-6-5-10(7-14(12)23(25)26)8-15-16(24)21-17(27-15)22-20-9-11-3-1-2-4-13(11)19/h1-9H,(H,21,22,24)
InChIKeyIHHTVOVJUSDJNC-UHFFFAOYSA-N
MW465.72 g/mol
LogP4.60
Rot. Bonds4

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

(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135759606) has the molecular formula C17H10BrClN4O3S and a molecular weight of 465.72 g/mol. Its IUPAC name is (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135759606
Molecular FormulaC17H10BrClN4O3S
Molecular Weight465.72 g/mol
Exact Mass463.93
IUPAC Name(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=Cc2ccccc2Cl)SC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10BrClN4O3S/c18-12-6-5-10(7-14(12)23(25)26)8-15-16(24)21-17(27-15)22-20-9-11-3-1-2-4-13(11)19/h1-9H,(H,21,22,24)
InChIKeyIHHTVOVJUSDJNC-UHFFFAOYSA-N
XLogP4.60
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.60
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135419575
(2E,5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136715824
(2E,5Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-5-[(2,5-dibromophenyl)methylidene]-1,3-thiazolidin-4-one
CID 171980641
(2Z,5Z)-5-[(2-chlorophenyl)methylidene]-2-[(Z)-(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135887753
(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
2-[(2-chlorophenyl)methylidenehydrazinylidene]-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136914336
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
(2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135828153
(2Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135683601
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135759606) is (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=Cc2ccccc2Cl)SC1=Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IHHTVOVJUSDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN4O3S/c18-12-6-5-10(7-14(12)23(25)26)8-15-16(24)21-17(27-15)22-20-9-11-3-1-2-4-13(11)19/h1-9H,(H,21,22,24).
What are the key properties of (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 465.72 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135759606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).