2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C13H11BrN3O5S- — CID 135562474

IUPAC2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(Br)cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)c1O
InChIInChI=1S/C13H12BrN3O5S/c1-22-8-3-7(14)2-6(11(8)20)5-15-17-13-16-12(21)9(23-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21)/p-1/b15-5+/t9-/m1/s1
InChIKeyHHGIMSYDXRHAGX-DXLPTXHLSA-M
MW401.22 g/mol
LogP0.22
Rot. Bonds5

About 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135562474) has the molecular formula C13H11BrN3O5S- and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135562474
Molecular FormulaC13H11BrN3O5S-
Molecular Weight401.22 g/mol
Exact Mass399.96
IUPAC Name2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(Br)cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)c1O
InChIInChI=1S/C13H12BrN3O5S/c1-22-8-3-7(14)2-6(11(8)20)5-15-17-13-16-12(21)9(23-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21)/p-1/b15-5+/t9-/m1/s1
InChIKeyHHGIMSYDXRHAGX-DXLPTXHLSA-M
XLogP0.22
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620589
2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 142410287
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[(2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135412417
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2E,5S)-2-[(Z)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851847
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135562474) is 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is COc1cc(Br)cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)c1O.
What is the InChIKey of 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is HHGIMSYDXRHAGX-DXLPTXHLSA-M. The full InChI is InChI=1S/C13H12BrN3O5S/c1-22-8-3-7(14)2-6(11(8)20)5-15-17-13-16-12(21)9(23-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21)/p-1/b15-5+/t9-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 401.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).