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

C15H19FN2O2S — CID 155580612

IUPAC3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(C)F
InChIInChI=1S/C15H19FN2O2S/c1-10-4-5-11(7-20-9-15(2,3)16)12(6-10)18-13(19)8-21-14(18)17/h4-6,17H,7-9H2,1-3H3/b17-14-
InChIKeyHOSSBCFGABCTIB-VKAVYKQESA-N
MW310.39 g/mol
LogP3.27
Rot. Bonds5

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

3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580612) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580612
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(C)F
InChIInChI=1S/C15H19FN2O2S/c1-10-4-5-11(7-20-9-15(2,3)16)12(6-10)18-13(19)8-21-14(18)17/h4-6,17H,7-9H2,1-3H3/b17-14-
InChIKeyHOSSBCFGABCTIB-VKAVYKQESA-N
XLogP3.27
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.27
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-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580612) is 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(C)F.
What is the InChIKey of 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is HOSSBCFGABCTIB-VKAVYKQESA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-10-4-5-11(7-20-9-15(2,3)16)12(6-10)18-13(19)8-21-14(18)17/h4-6,17H,7-9H2,1-3H3/b17-14-.
What are the key properties of 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 310.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).