3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C14H16F2N2O2S — CID 155580735

IUPAC3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9-3-4-10(6-20-8-14(2,15)16)11(5-9)18-12(19)7-21-13(18)17/h3-5,17H,6-8H2,1-2H3/b17-13-
InChIKeyWEOZNQIACVEGTP-LGMDPLHJSA-N
MW314.36 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580735) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580735
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9-3-4-10(6-20-8-14(2,15)16)11(5-9)18-12(19)7-21-13(18)17/h3-5,17H,6-8H2,1-2H3/b17-13-
InChIKeyWEOZNQIACVEGTP-LGMDPLHJSA-N
XLogP3.18
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Imino-3-[5-methyl-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126644106
2-Imino-3-[2-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580312
3-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580337
2-Imino-3-[5-methyl-2-(3,3,3-trifluoropropoxymethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580477
2-Imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580479
2-Imino-3-[4-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580482
3-[2-(2-Fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580507
3-[2-[(2-Chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580527
3-[2-(2,2-Difluoropropoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580533
3-[2-(2,2-Difluoropropoxymethyl)-4-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580567
3-[2-[(3-Fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580584
3-[2-[(2-Fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580612

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580735) is 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(F)F.
What is the InChIKey of 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is WEOZNQIACVEGTP-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-9-3-4-10(6-20-8-14(2,15)16)11(5-9)18-12(19)7-21-13(18)17/h3-5,17H,6-8H2,1-2H3/b17-13-.
What are the key properties of 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 314.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).