2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide

C15H16Br2N4O2S — CID 137195599

IUPAC2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide
SMILESCCC(C)=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2Br)S1
InChIInChI=1S/C15H16Br2N4O2S/c1-3-8(2)20-21-15-19-14(23)12(24-15)7-13(22)18-11-5-4-9(16)6-10(11)17/h4-6,12H,3,7H2,1-2H3,(H,18,22)(H,19,21,23)/t12-/m0/s1
InChIKeyIERMPCPSJULIFX-LBPRGKRZSA-N
MW476.19 g/mol
LogP3.91
Rot. Bonds5

About 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide

2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide (PubChem CID 137195599) has the molecular formula C15H16Br2N4O2S and a molecular weight of 476.19 g/mol. Its IUPAC name is 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide
PubChem CID137195599
Molecular FormulaC15H16Br2N4O2S
Molecular Weight476.19 g/mol
Exact Mass473.94
IUPAC Name2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide
SMILESCCC(C)=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2Br)S1
InChIInChI=1S/C15H16Br2N4O2S/c1-3-8(2)20-21-15-19-14(23)12(24-15)7-13(22)18-11-5-4-9(16)6-10(11)17/h4-6,12H,3,7H2,1-2H3,(H,18,22)(H,19,21,23)/t12-/m0/s1
InChIKeyIERMPCPSJULIFX-LBPRGKRZSA-N
XLogP3.91
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.19
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
N-(2-bromophenyl)-2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135747373
N-(2,5-dimethylphenyl)-2-[(2E)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135641404
2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568896
N-(2,4-dibromophenyl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 118382196
N-(2-bromophenyl)-2-[(5S)-2-[(2S)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135673104
N-(4-methoxyphenyl)-2-[(5R)-4-oxo-2-(pentan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 137231628
N-(4-bromophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136914461
N-(4-bromophenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135572163
N-(4-ethoxyphenyl)-2-[(2Z,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136661837
N-(3,4-dichlorophenyl)-2-[(2E,5S)-2-[(Z)-4-methylpentan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135571968

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide (CID 137195599) is 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide is CCC(C)=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2Br)S1.
What is the InChIKey of 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide?
The InChIKey is IERMPCPSJULIFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16Br2N4O2S/c1-3-8(2)20-21-15-19-14(23)12(24-15)7-13(22)18-11-5-4-9(16)6-10(11)17/h4-6,12H,3,7H2,1-2H3,(H,18,22)(H,19,21,23)/t12-/m0/s1.
What are the key properties of 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide?
2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide has a molecular weight of 476.19 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide is sourced from PubChem (CID 137195599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).