N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C18H19FN2O4S3 — CID 4895072

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN2O4S3/c1-2-20(14-7-8-28(24,25)11-14)16(22)10-21-17(23)15(27-18(21)26)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3
InChIKeyWPABPHYERKCDAZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.06
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4895072) has the molecular formula C18H19FN2O4S3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID4895072
Molecular FormulaC18H19FN2O4S3
Molecular Weight442.56 g/mol
Exact Mass442.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN2O4S3/c1-2-20(14-7-8-28(24,25)11-14)16(22)10-21-17(23)15(27-18(21)26)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3
InChIKeyWPABPHYERKCDAZ-UHFFFAOYSA-N
XLogP2.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.06
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-[(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-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 18880230
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
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
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-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-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
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)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244320
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226748

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of 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) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCN(C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is WPABPHYERKCDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S3/c1-2-20(14-7-8-28(24,25)11-14)16(22)10-21-17(23)15(27-18(21)26)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4895072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).