(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H16BrN3OS — CID 135749689

IUPAC(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/NC(=O)[C@H](Cc2ccc(Br)cc2)S1)c1ccccc1
InChIInChI=1S/C18H16BrN3OS/c1-12(14-5-3-2-4-6-14)21-22-18-20-17(23)16(24-18)11-13-7-9-15(19)10-8-13/h2-10,16H,11H2,1H3,(H,20,22,23)/b21-12+/t16-/m0/s1
InChIKeyTZBFKCQJZQMBGZ-GKXUUXLPSA-N
MW402.32 g/mol
LogP4.00
Rot. Bonds4

About (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135749689) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135749689
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/NC(=O)[C@H](Cc2ccc(Br)cc2)S1)c1ccccc1
InChIInChI=1S/C18H16BrN3OS/c1-12(14-5-3-2-4-6-14)21-22-18-20-17(23)16(24-18)11-13-7-9-15(19)10-8-13/h2-10,16H,11H2,1H3,(H,20,22,23)/b21-12+/t16-/m0/s1
InChIKeyTZBFKCQJZQMBGZ-GKXUUXLPSA-N
XLogP4.00
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(4-bromophenyl)methyl]-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135502494
(2Z,5S)-5-[(4-bromophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135920461
5-benzyl-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184948
5-benzyl-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505620
(2Z)-2-[(Z)-1-(4-bromophenyl)ethylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135935784
(2Z,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136678559
(2E,5S)-5-[(4-chlorophenyl)methyl]-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135748348
(2E,5S)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135749663
2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 137206228
(2Z,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135896137
(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135749691
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135617322

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135749689) is (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one is C/C(=N\N=C1/NC(=O)[C@H](Cc2ccc(Br)cc2)S1)c1ccccc1.
What is the InChIKey of (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is TZBFKCQJZQMBGZ-GKXUUXLPSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-12(14-5-3-2-4-6-14)21-22-18-20-17(23)16(24-18)11-13-7-9-15(19)10-8-13/h2-10,16H,11H2,1H3,(H,20,22,23)/b21-12+/t16-/m0/s1.
What are the key properties of (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 402.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[(4-bromophenyl)methyl]-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135749689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).