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

C18H17FN2O2S — CID 155580657

IUPAC3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c1-12-2-5-14(10-23-9-13-3-6-15(19)7-4-13)16(8-12)21-17(22)11-24-18(21)20/h2-8,20H,9-11H2,1H3/b20-18-
InChIKeyHHJOXGZRRSYHCD-ZZEZOPTASA-N
MW344.41 g/mol
LogP3.87
Rot. Bonds5

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

3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580657) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580657
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c1-12-2-5-14(10-23-9-13-3-6-15(19)7-4-13)16(8-12)21-17(22)11-24-18(21)20/h2-8,20H,9-11H2,1H3/b20-18-
InChIKeyHHJOXGZRRSYHCD-ZZEZOPTASA-N
XLogP3.87
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.87
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-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580657) is 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(F)cc1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is HHJOXGZRRSYHCD-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-12-2-5-14(10-23-9-13-3-6-15(19)7-4-13)16(8-12)21-17(22)11-24-18(21)20/h2-8,20H,9-11H2,1H3/b20-18-.
What are the key properties of 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 344.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).