2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one

C14H15F3N2O2S — CID 155580305

IUPAC2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2S/c1-9-3-4-11(21-6-2-5-14(15,16)17)10(7-9)19-12(20)8-22-13(19)18/h3-4,7,18H,2,5-6,8H2,1H3/b18-13-
InChIKeyIKUSPKMVSBYURM-AQTBWJFISA-N
MW332.35 g/mol
LogP3.73
Rot. Bonds5

About 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one

2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one (PubChem CID 155580305) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one
PubChem CID155580305
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2S/c1-9-3-4-11(21-6-2-5-14(15,16)17)10(7-9)19-12(20)8-22-13(19)18/h3-4,7,18H,2,5-6,8H2,1H3/b18-13-
InChIKeyIKUSPKMVSBYURM-AQTBWJFISA-N
XLogP3.73
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one (CID 155580305) is 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCCC(F)(F)F.
What is the InChIKey of 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is IKUSPKMVSBYURM-AQTBWJFISA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-9-3-4-11(21-6-2-5-14(15,16)17)10(7-9)19-12(20)8-22-13(19)18/h3-4,7,18H,2,5-6,8H2,1H3/b18-13-.
What are the key properties of 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 332.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).