3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C20H16F6N2O2S — CID 155580337

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2S/c1-11-2-3-13(16(4-11)28-17(29)10-31-18(28)27)9-30-8-12-5-14(19(21,22)23)7-15(6-12)20(24,25)26/h2-7,27H,8-10H2,1H3/b27-18-
InChIKeyINFBKZNEPXKNBN-IMRQLAEWSA-N
MW462.42 g/mol
LogP5.76
Rot. Bonds5

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580337) has the molecular formula C20H16F6N2O2S and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580337
Molecular FormulaC20H16F6N2O2S
Molecular Weight462.42 g/mol
Exact Mass462.08
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2S/c1-11-2-3-13(16(4-11)28-17(29)10-31-18(28)27)9-30-8-12-5-14(19(21,22)23)7-15(6-12)20(24,25)26/h2-7,27H,8-10H2,1H3/b27-18-
InChIKeyINFBKZNEPXKNBN-IMRQLAEWSA-N
XLogP5.76
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.76
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-(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
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-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580337) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is INFBKZNEPXKNBN-IMRQLAEWSA-N. The full InChI is InChI=1S/C20H16F6N2O2S/c1-11-2-3-13(16(4-11)28-17(29)10-31-18(28)27)9-30-8-12-5-14(19(21,22)23)7-15(6-12)20(24,25)26/h2-7,27H,8-10H2,1H3/b27-18-.
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 462.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).