3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C13H13ClF2N2O2S — CID 155580527

IUPAC3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(F)(F)Cl
InChIInChI=1S/C13H13ClF2N2O2S/c1-8-2-3-9(5-20-7-13(14,15)16)10(4-8)18-11(19)6-21-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-
InChIKeyNUBQJBLXDCZOKX-ATVHPVEESA-N
MW334.78 g/mol
LogP3.36
Rot. Bonds5

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

3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580527) has the molecular formula C13H13ClF2N2O2S and a molecular weight of 334.78 g/mol. Its IUPAC name is 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580527
Molecular FormulaC13H13ClF2N2O2S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(F)(F)Cl
InChIInChI=1S/C13H13ClF2N2O2S/c1-8-2-3-9(5-20-7-13(14,15)16)10(4-8)18-11(19)6-21-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-
InChIKeyNUBQJBLXDCZOKX-ATVHPVEESA-N
XLogP3.36
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2,2-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
3-[4,5-Dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580629
3-[2-[(4-Fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580657
3-[2-(2,2-Difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580735

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580527) is 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(F)(F)Cl.
What is the InChIKey of 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is NUBQJBLXDCZOKX-ATVHPVEESA-N. The full InChI is InChI=1S/C13H13ClF2N2O2S/c1-8-2-3-9(5-20-7-13(14,15)16)10(4-8)18-11(19)6-21-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-.
What are the key properties of 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 334.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).