2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C12H9F3N2O3S2 — CID 93020323

IUPAC2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-3-1-6(2-4-7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)/t8-/m1/s1
InChIKeyMLHXYLFZRHRCDB-MRVPVSSYSA-N
MW350.34 g/mol
LogP2.43
Rot. Bonds4

About 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 93020323) has the molecular formula C12H9F3N2O3S2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID93020323
Molecular FormulaC12H9F3N2O3S2
Molecular Weight350.34 g/mol
Exact Mass350.00
IUPAC Name2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-3-1-6(2-4-7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)/t8-/m1/s1
InChIKeyMLHXYLFZRHRCDB-MRVPVSSYSA-N
XLogP2.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
N-(4-chlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220255
N-(4-chlorophenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020224
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 25220247
2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 93020325
2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136870134
2-[(5S)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 135704805
3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020293
2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
CID 25220301
N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2938084
N-(3-methylphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674371
N-(1H-indol-5-yl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020330

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 93020323) is 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MLHXYLFZRHRCDB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-3-1-6(2-4-7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)/t8-/m1/s1.
What are the key properties of 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 350.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 93020323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).