5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one

C20H25FN2O3S — CID 135611108

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(C2CCC3(CC2)OCCO3)S1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3S/c1-13(14-3-5-16(21)6-4-14)22-18-23-17(24)19(2,27-18)15-7-9-20(10-8-15)25-11-12-26-20/h3-6,13,15H,7-12H2,1-2H3,(H,22,23,24)/t13-,19?/m0/s1
InChIKeyNDYOZOHBOXNKJB-YTJLLHSVSA-N
MW392.50 g/mol
LogP3.80
Rot. Bonds3

About 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one

5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135611108) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
PubChem CID135611108
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(C2CCC3(CC2)OCCO3)S1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3S/c1-13(14-3-5-16(21)6-4-14)22-18-23-17(24)19(2,27-18)15-7-9-20(10-8-15)25-11-12-26-20/h3-6,13,15H,7-12H2,1-2H3,(H,22,23,24)/t13-,19?/m0/s1
InChIKeyNDYOZOHBOXNKJB-YTJLLHSVSA-N
XLogP3.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one 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 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (CID 135611108) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(C2CCC3(CC2)OCCO3)S1)c1ccc(F)cc1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is NDYOZOHBOXNKJB-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-13(14-3-5-16(21)6-4-14)22-18-23-17(24)19(2,27-18)15-7-9-20(10-8-15)25-11-12-26-20/h3-6,13,15H,7-12H2,1-2H3,(H,22,23,24)/t13-,19?/m0/s1.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 392.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).