2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C18H20N2O4S3 — CID 40986783

IUPAC2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O4S3/c1-2-19(14-8-9-27(23,24)12-14)16(21)11-20-17(22)15(26-18(20)25)10-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3/b15-10-/t14-/m1/s1
InChIKeyURJVUCLVSZVYMN-MKRLJBPISA-N
MW424.57 g/mol
LogP1.92
Rot. Bonds5

About 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 40986783) has the molecular formula C18H20N2O4S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID40986783
Molecular FormulaC18H20N2O4S3
Molecular Weight424.57 g/mol
Exact Mass424.06
IUPAC Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O4S3/c1-2-19(14-8-9-27(23,24)12-14)16(21)11-20-17(22)15(26-18(20)25)10-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3/b15-10-/t14-/m1/s1
InChIKeyURJVUCLVSZVYMN-MKRLJBPISA-N
XLogP1.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.92
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'}

Analyze 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

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
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51664518
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4975149
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4900793
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924286
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 50739559
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4901517
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 18880230

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 40986783) is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is URJVUCLVSZVYMN-MKRLJBPISA-N. The full InChI is InChI=1S/C18H20N2O4S3/c1-2-19(14-8-9-27(23,24)12-14)16(21)11-20-17(22)15(26-18(20)25)10-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3/b15-10-/t14-/m1/s1.
What are the key properties of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 424.57 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 40986783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).