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

C18H19FN2O4S3 — CID 6226614

IUPACN-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN2O4S3/c19-13-5-3-12(4-6-13)10-15-17(23)21(18(26)27-15)8-1-2-16(22)20-14-7-9-28(24,25)11-14/h3-6,10,14H,1-2,7-9,11H2,(H,20,22)/b15-10-
InChIKeyFVWUTYPBKLCROA-GDNBJRDFSA-N
MW442.56 g/mol
LogP2.11
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6226614) has the molecular formula C18H19FN2O4S3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID6226614
Molecular FormulaC18H19FN2O4S3
Molecular Weight442.56 g/mol
Exact Mass442.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN2O4S3/c19-13-5-3-12(4-6-13)10-15-17(23)21(18(26)27-15)8-1-2-16(22)20-14-7-9-28(24,25)11-14/h3-6,10,14H,1-2,7-9,11H2,(H,20,22)/b15-10-
InChIKeyFVWUTYPBKLCROA-GDNBJRDFSA-N
XLogP2.11
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 6226614) is N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is FVWUTYPBKLCROA-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H19FN2O4S3/c19-13-5-3-12(4-6-13)10-15-17(23)21(18(26)27-15)8-1-2-16(22)20-14-7-9-28(24,25)11-14/h3-6,10,14H,1-2,7-9,11H2,(H,20,22)/b15-10-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 442.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).