N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide

C13H13BrN2O2S2 — CID 17033549

IUPACN-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
SMILESCCC1SC(=S)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2S2/c1-2-10-12(18)16(13(19)20-10)7-11(17)15-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3,(H,15,17)
InChIKeyVOTBHDOKTPSPHO-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.03
Rot. Bonds4

About N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide

N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide (PubChem CID 17033549) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
PubChem CID17033549
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC NameN-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
SMILESCCC1SC(=S)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2S2/c1-2-10-12(18)16(13(19)20-10)7-11(17)15-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3,(H,15,17)
InChIKeyVOTBHDOKTPSPHO-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
N-(4-acetamidophenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033488
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 18892023
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-phenylhexanamide
CID 17034152
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 17033901
butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033939
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 2148307
2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17033607
N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034159
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide (CID 17033549) is N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide is CCC1SC(=S)N(CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is VOTBHDOKTPSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c1-2-10-12(18)16(13(19)20-10)7-11(17)15-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3,(H,15,17).
What are the key properties of N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 373.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 17033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).