[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate

C13H11N3O2S3 — CID 17033492

IUPAC[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate
SMILESCC1SC(=S)N(CC(=O)Nc2ccc(SC#N)cc2)C1=O
InChIInChI=1S/C13H11N3O2S3/c1-8-12(18)16(13(19)21-8)6-11(17)15-9-2-4-10(5-3-9)20-7-14/h2-5,8H,6H2,1H3,(H,15,17)
InChIKeyGECWWXZFUTXDMC-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.45
Rot. Bonds4

About [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate

[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate (PubChem CID 17033492) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate
PubChem CID17033492
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC Name[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate
SMILESCC1SC(=S)N(CC(=O)Nc2ccc(SC#N)cc2)C1=O
InChIInChI=1S/C13H11N3O2S3/c1-8-12(18)16(13(19)21-8)6-11(17)15-9-2-4-10(5-3-9)20-7-14/h2-5,8H,6H2,1H3,(H,15,17)
InChIKeyGECWWXZFUTXDMC-UHFFFAOYSA-N
XLogP2.45
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033488
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033456
N-(3-chloro-2-methylphenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033513
N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033549
2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-propan-2-ylacetamide
CID 17033520
N-(4-fluorophenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034017
N-(4-ethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034025
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-methylphenyl)acetamide
CID 3272624
methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033858
6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)hexanamide
CID 17034026
ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
N-(4-cyanophenyl)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetamide
CID 61238107

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate (CID 17033492) is [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate is CC1SC(=S)N(CC(=O)Nc2ccc(SC#N)cc2)C1=O.
What is the InChIKey of [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate?
The InChIKey is GECWWXZFUTXDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-8-12(18)16(13(19)21-8)6-11(17)15-9-2-4-10(5-3-9)20-7-14/h2-5,8H,6H2,1H3,(H,15,17).
What are the key properties of [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate?
[4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate has a molecular weight of 337.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 17033492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).