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

C12H12BrN3O3S — CID 137014979

IUPAC(2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N\N=C2/NC(=O)CS2)c(OC)cc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-18-9-4-8(13)10(19-2)3-7(9)5-14-16-12-15-11(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5-
InChIKeyLEKMRIVMYNXTOP-RZNTYIFUSA-N
MW358.22 g/mol
LogP2.02
Rot. Bonds4

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

(2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137014979) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137014979
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N\N=C2/NC(=O)CS2)c(OC)cc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-18-9-4-8(13)10(19-2)3-7(9)5-14-16-12-15-11(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5-
InChIKeyLEKMRIVMYNXTOP-RZNTYIFUSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137014979) is (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N\N=C2/NC(=O)CS2)c(OC)cc1Br.
What is the InChIKey of (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LEKMRIVMYNXTOP-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-18-9-4-8(13)10(19-2)3-7(9)5-14-16-12-15-11(17)6-20-12/h3-5H,6H2,1-2H3,(H,15,16,17)/b14-5-.
What are the key properties of (2E)-2-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-2-[(Z)-(4-bromo-2,5-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-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137014979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).