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

C18H16F2N2O2S — CID 155580979

IUPAC3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2S/c1-11-2-3-13(16(6-11)22-17(23)10-25-18(22)21)9-24-8-12-4-5-14(19)7-15(12)20/h2-7,21H,8-10H2,1H3/b21-18-
InChIKeyPRUVCCRATKNJKG-UZYVYHOESA-N
MW362.40 g/mol
LogP4.00
Rot. Bonds5

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

3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580979) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580979
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2S/c1-11-2-3-13(16(6-11)22-17(23)10-25-18(22)21)9-24-8-12-4-5-14(19)7-15(12)20/h2-7,21H,8-10H2,1H3/b21-18-
InChIKeyPRUVCCRATKNJKG-UZYVYHOESA-N
XLogP4.00
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.00
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-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580979) is 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1F.
What is the InChIKey of 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is PRUVCCRATKNJKG-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-11-2-3-13(16(6-11)22-17(23)10-25-18(22)21)9-24-8-12-4-5-14(19)7-15(12)20/h2-7,21H,8-10H2,1H3/b21-18-.
What are the key properties of 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 362.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).