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

C17H14BrN3O2S — CID 137231530

IUPAC(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2ccccc2O)S[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O2S/c18-13-7-5-11(6-8-13)9-15-16(23)20-17(24-15)21-19-10-12-3-1-2-4-14(12)22/h1-8,10,15,22H,9H2,(H,20,21,23)/t15-/m0/s1
InChIKeyWFVHDBLQTUNCSZ-HNNXBMFYSA-N
MW404.29 g/mol
LogP3.32
Rot. Bonds4

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

(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137231530) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137231530
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2ccccc2O)S[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O2S/c18-13-7-5-11(6-8-13)9-15-16(23)20-17(24-15)21-19-10-12-3-1-2-4-14(12)22/h1-8,10,15,22H,9H2,(H,20,21,23)/t15-/m0/s1
InChIKeyWFVHDBLQTUNCSZ-HNNXBMFYSA-N
XLogP3.32
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5R)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231531
(2E,5R)-5-benzyl-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851356
(2E,5S)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851532
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851357
(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135426189
(5R)-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 137231427
(2Z)-5-[(4-bromophenyl)methyl]-2-[(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135930660
(2Z)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473256
(2E,5S)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135851539
5-[(4-bromophenyl)methyl]-2-(furan-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135465250
(2E,5S)-5-[(2,3-dichlorophenyl)methyl]-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135878945
5-benzyl-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135510882

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137231530) is (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1NC(=NN=Cc2ccccc2O)S[C@H]1Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is WFVHDBLQTUNCSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c18-13-7-5-11(6-8-13)9-15-16(23)20-17(24-15)21-19-10-12-3-1-2-4-14(12)22/h1-8,10,15,22H,9H2,(H,20,21,23)/t15-/m0/s1.
What are the key properties of (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 404.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-bromophenyl)methyl]-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137231530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).