ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate

C13H12BrN3O4S — CID 135549954

IUPACethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1S/C(=N/N=C/c2cc(Br)ccc2O)NC1=O
InChIInChI=1S/C13H12BrN3O4S/c1-2-21-12(20)10-11(19)16-13(22-10)17-15-6-7-5-8(14)3-4-9(7)18/h3-6,10,18H,2H2,1H3,(H,16,17,19)/b15-6+
InChIKeyNDORFKDGWBNENG-GIDUJCDVSA-N
MW386.23 g/mol
LogP1.64
Rot. Bonds4

About ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate

ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate (PubChem CID 135549954) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate
PubChem CID135549954
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Nameethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1S/C(=N/N=C/c2cc(Br)ccc2O)NC1=O
InChIInChI=1S/C13H12BrN3O4S/c1-2-21-12(20)10-11(19)16-13(22-10)17-15-6-7-5-8(14)3-4-9(7)18/h3-6,10,18H,2H2,1H3,(H,16,17,19)/b15-6+
InChIKeyNDORFKDGWBNENG-GIDUJCDVSA-N
XLogP1.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
(5R)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231531
(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231530
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]ethyl acetate
CID 135707202
2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135562474
(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135986920
(5R)-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 137231427
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[2-[(4-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620908
(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762152

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate (CID 135549954) is ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate is CCOC(=O)C1S/C(=N/N=C/c2cc(Br)ccc2O)NC1=O.
What is the InChIKey of ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is NDORFKDGWBNENG-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c1-2-21-12(20)10-11(19)16-13(22-10)17-15-6-7-5-8(14)3-4-9(7)18/h3-6,10,18H,2H2,1H3,(H,16,17,19)/b15-6+.
What are the key properties of ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate?
ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 386.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 135549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).