2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C17H18N2O4S3 — CID 51664518

IUPAC2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O4S3/c1-18(13-7-8-26(22,23)11-13)15(20)10-19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/b14-9+/t13-/m0/s1
InChIKeyLAPDSNKAOOKLGL-FYQHACEVSA-N
MW410.54 g/mol
LogP1.53
Rot. Bonds4

About 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 51664518) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID51664518
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O4S3/c1-18(13-7-8-26(22,23)11-13)15(20)10-19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/b14-9+/t13-/m0/s1
InChIKeyLAPDSNKAOOKLGL-FYQHACEVSA-N
XLogP1.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40986783
N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 4975639
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6237118
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 41029346
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41029054
2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51836513
2-[2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4900383
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4895072
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41008212
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40986280

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 51664518) is 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is LAPDSNKAOOKLGL-FYQHACEVSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-18(13-7-8-26(22,23)11-13)15(20)10-19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/b14-9+/t13-/m0/s1.
What are the key properties of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 410.54 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 51664518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).