(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H16BrN3O3S — CID 135847141

IUPAC(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-2-12(3-9-15)11-21-23-19-22-18(25)17(27-19)10-16(24)13-4-6-14(20)7-5-13/h2-9,11,17H,10H2,1H3,(H,22,23,25)/b21-11+
InChIKeyJKGGMVQHLCKETR-SRZZPIQSSA-N
MW446.33 g/mol
LogP3.65
Rot. Bonds6

About (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135847141) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135847141
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-2-12(3-9-15)11-21-23-19-22-18(25)17(27-19)10-16(24)13-4-6-14(20)7-5-13/h2-9,11,17H,10H2,1H3,(H,22,23,25)/b21-11+
InChIKeyJKGGMVQHLCKETR-SRZZPIQSSA-N
XLogP3.65
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.65
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-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762149
N-carbamoyl-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135798637
2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
CID 135780057
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135757284
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980
2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692248
N-(2-methoxyphenyl)-2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852754
(2E)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135706901

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135847141) is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1.
What is the InChIKey of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is JKGGMVQHLCKETR-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-26-15-8-2-12(3-9-15)11-21-23-19-22-18(25)17(27-19)10-16(24)13-4-6-14(20)7-5-13/h2-9,11,17H,10H2,1H3,(H,22,23,25)/b21-11+.
What are the key properties of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 446.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135847141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).