N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide

C19H16N2O2S2 — CID 21233395

IUPACN-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
SMILESCC(=O)N(/C=C1/SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C19H16N2O2S2/c1-14(22)20(16-10-6-3-7-11-16)13-17-18(23)21(19(24)25-17)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3/b17-13+
InChIKeyQWEVJIQQVMALHL-GHRIWEEISA-N
MW368.48 g/mol
LogP3.94
Rot. Bonds4

About N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide

N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide (PubChem CID 21233395) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
PubChem CID21233395
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC NameN-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
SMILESCC(=O)N(/C=C1/SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C19H16N2O2S2/c1-14(22)20(16-10-6-3-7-11-16)13-17-18(23)21(19(24)25-17)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3/b17-13+
InChIKeyQWEVJIQQVMALHL-GHRIWEEISA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 5187139
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
CID 121003215
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide
CID 3577239
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875
(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262136
2-[2-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6209412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide?
The IUPAC name of N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide (CID 21233395) is N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide.
What is the SMILES notation for N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide?
The canonical SMILES for N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide is CC(=O)N(/C=C1/SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide?
The InChIKey is QWEVJIQQVMALHL-GHRIWEEISA-N. The full InChI is InChI=1S/C19H16N2O2S2/c1-14(22)20(16-10-6-3-7-11-16)13-17-18(23)21(19(24)25-17)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3/b17-13+.
What are the key properties of N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide?
N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide has a molecular weight of 368.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide is sourced from PubChem (CID 21233395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).