2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide

C13H13BrN4O3S — CID 135725374

IUPAC2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
SMILESCC(=O)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1
InChIInChI=1S/C13H13BrN4O3S/c1-7(19)17-18-13-16-12(21)10(22-13)6-11(20)15-9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,20)(H,17,19)(H,16,18,21)/t10-/m0/s1
InChIKeyUDLZMEKOUZUHEU-JTQLQIEISA-N
MW385.24 g/mol
LogP1.42
Rot. Bonds4

About 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide

2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide (PubChem CID 135725374) has the molecular formula C13H13BrN4O3S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
PubChem CID135725374
Molecular FormulaC13H13BrN4O3S
Molecular Weight385.24 g/mol
Exact Mass383.99
IUPAC Name2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
SMILESCC(=O)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1
InChIInChI=1S/C13H13BrN4O3S/c1-7(19)17-18-13-16-12(21)10(22-13)6-11(20)15-9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,20)(H,17,19)(H,16,18,21)/t10-/m0/s1
InChIKeyUDLZMEKOUZUHEU-JTQLQIEISA-N
XLogP1.42
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
N-(4-bromophenyl)-2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691786
2-[(2E,5R)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 135725400
N-(4-bromophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135689420
N-(4-bromophenyl)-2-[(5S)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691443
N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135828133
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-methylphenyl)-2-[(2Z)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135715134
N-(4-bromophenyl)-2-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135468917
N-(4-iodophenyl)-2-[(5S)-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691853
2-[2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137221024

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide (CID 135725374) is 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide is CC(=O)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1.
What is the InChIKey of 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is UDLZMEKOUZUHEU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrN4O3S/c1-7(19)17-18-13-16-12(21)10(22-13)6-11(20)15-9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,20)(H,17,19)(H,16,18,21)/t10-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 385.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 135725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).