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

C12H12BrN3O3S — CID 137014975

IUPAC(2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2\NC(=O)CS2)cc(Br)c1OC
InChIInChI=1S/C12H12BrN3O3S/c1-18-9-4-7(3-8(13)11(9)19-2)5-14-16-12-15-10(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5+
InChIKeyNFFGWVVRTHDAKQ-LHHJGKSTSA-N
MW358.22 g/mol
LogP2.02
Rot. Bonds4

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

(2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137014975) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137014975
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2\NC(=O)CS2)cc(Br)c1OC
InChIInChI=1S/C12H12BrN3O3S/c1-18-9-4-7(3-8(13)11(9)19-2)5-14-16-12-15-10(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5+
InChIKeyNFFGWVVRTHDAKQ-LHHJGKSTSA-N
XLogP2.02
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-Dimethoxybenzylidene)hydrazono] thiazolidin-4-one
CID 135454338
(Z)-2-((Z)-(4-Ethoxy-3-methoxybenzoylidine)hydrazono)thiazolidine-4-one (17)
CID 136161879
(Z)-2-((Z)-(Napthalen-1-ylmethylene)hydrazono)thiazolodin-4-one (20)
CID 137014979
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519939
2-[(2E)-2-(2,3-dimethoxybenzylidene)hydrazinyl]-1,3-thiazol-4(5H)-one
CID 135641784
(2Z)-2-[(E)-(3-methoxy-4-phenoxy-phenyl)methylenehydrazono]thiazolidin-4-one
CID 135511258
(2Z)-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazin-1-ylidene]-1,3-thiazolidin-4-one
CID 135958680
2-{2-[(3,4-Dimethoxyphenyl)methylene]hydrazono}-5-methyl-1,3-thiazolan-4-one
CID 135631930
(e)-3-((2-Bromo-4,5-dimethoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320538
2-[(2-Fluoro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574006
2-[(2-Bromo-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574393
2-[[3-Bromo-5-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574509

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137014975) is (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N/N=C2\NC(=O)CS2)cc(Br)c1OC.
What is the InChIKey of (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is NFFGWVVRTHDAKQ-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-18-9-4-7(3-8(13)11(9)19-2)5-14-16-12-15-10(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5+.
What are the key properties of (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 358.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137014975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).