3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one

C13H15FN2O2S — CID 155581492

IUPAC3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)c(F)cc1C(C)C
InChIInChI=1S/C13H15FN2O2S/c1-7(2)8-4-9(14)11(18-3)5-10(8)16-12(17)6-19-13(16)15/h4-5,7,15H,6H2,1-3H3/b15-13-
InChIKeyYVPKXKAQFPTHIN-SQFISAMPSA-N
MW282.34 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one

3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one (PubChem CID 155581492) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one
PubChem CID155581492
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)c(F)cc1C(C)C
InChIInChI=1S/C13H15FN2O2S/c1-7(2)8-4-9(14)11(18-3)5-10(8)16-12(17)6-19-13(16)15/h4-5,7,15H,6H2,1-3H3/b15-13-
InChIKeyYVPKXKAQFPTHIN-SQFISAMPSA-N
XLogP2.97
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.97
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-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one (CID 155581492) is 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(OC)c(F)cc1C(C)C.
What is the InChIKey of 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is YVPKXKAQFPTHIN-SQFISAMPSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-7(2)8-4-9(14)11(18-3)5-10(8)16-12(17)6-19-13(16)15/h4-5,7,15H,6H2,1-3H3/b15-13-.
What are the key properties of 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one?
3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 282.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).