(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C11H9BrN4O3S — CID 137014977

IUPAC(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N/N=C1\NC(=O)CS1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H9BrN4O3S/c1-6(14-15-11-13-10(17)5-20-11)8-3-2-7(16(18)19)4-9(8)12/h2-4H,5H2,1H3,(H,13,15,17)/b14-6-
InChIKeyXWVGYWKIBQJULR-NSIKDUERSA-N
MW357.19 g/mol
LogP2.30
Rot. Bonds3

About (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137014977) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137014977
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N/N=C1\NC(=O)CS1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H9BrN4O3S/c1-6(14-15-11-13-10(17)5-20-11)8-3-2-7(16(18)19)4-9(8)12/h2-4H,5H2,1H3,(H,13,15,17)/b14-6-
InChIKeyXWVGYWKIBQJULR-NSIKDUERSA-N
XLogP2.30
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135743595
4-nitro-2-[(Z)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenolate
CID 135851503
(2E)-2-[(E)-1-pyridin-4-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137100920
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172943379
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
(2Z)-2-[1-(2-oxochromen-3-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135996955
(2Z)-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135760177
2-[(3-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576426
2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574539
(2Z)-2-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135958588
(2E)-2-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135779965

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137014977) is (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is C/C(=N/N=C1\NC(=O)CS1)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XWVGYWKIBQJULR-NSIKDUERSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c1-6(14-15-11-13-10(17)5-20-11)8-3-2-7(16(18)19)4-9(8)12/h2-4H,5H2,1H3,(H,13,15,17)/b14-6-.
What are the key properties of (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 357.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-1-(2-bromo-4-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137014977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).