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

C14H17FN2O2S — CID 155580805

IUPAC3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)F
InChIInChI=1S/C14H17FN2O2S/c1-9-3-4-11(7-19-6-10(2)15)12(5-9)17-13(18)8-20-14(17)16/h3-5,10,16H,6-8H2,1-2H3/b16-14-
InChIKeyKEWWUDVHPFJZCU-PEZBUJJGSA-N
MW296.37 g/mol
LogP2.88
Rot. Bonds5

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

3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580805) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580805
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)F
InChIInChI=1S/C14H17FN2O2S/c1-9-3-4-11(7-19-6-10(2)15)12(5-9)17-13(18)8-20-14(17)16/h3-5,10,16H,6-8H2,1-2H3/b16-14-
InChIKeyKEWWUDVHPFJZCU-PEZBUJJGSA-N
XLogP2.88
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580805) is 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)F.
What is the InChIKey of 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is KEWWUDVHPFJZCU-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-9-3-4-11(7-19-6-10(2)15)12(5-9)17-13(18)8-20-14(17)16/h3-5,10,16H,6-8H2,1-2H3/b16-14-.
What are the key properties of 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 296.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).