N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C17H15FN2O5S2 — CID 4901456

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,5,7-9,13H,4,6,10H2,(H,19,21)
InChIKeyFQPGVTKTAGSZJE-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.68
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4901456) has the molecular formula C17H15FN2O5S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID4901456
Molecular FormulaC17H15FN2O5S2
Molecular Weight410.45 g/mol
Exact Mass410.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,5,7-9,13H,4,6,10H2,(H,19,21)
InChIKeyFQPGVTKTAGSZJE-UHFFFAOYSA-N
XLogP1.68
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 41067642
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6225276
3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51664264
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 51664515
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41067744
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 51664533
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4912635
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 6226919
2-[5-(2-chloro-3-phenylprop-2-enylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 4899190
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 56730807

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 4901456) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is FQPGVTKTAGSZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,5,7-9,13H,4,6,10H2,(H,19,21).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 410.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4901456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).