5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one

C17H13FN2O2S — CID 172694801

IUPAC5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)S1
InChIInChI=1S/C17H13FN2O2S/c18-13-6-4-11(5-7-13)15(21)12-3-1-2-10(8-12)9-14-16(22)20-17(19)23-14/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyCEFZMGDCWPHKLX-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds4

About 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one

5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 172694801) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID172694801
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)S1
InChIInChI=1S/C17H13FN2O2S/c18-13-6-4-11(5-7-13)15(21)12-3-1-2-10(8-12)9-14-16(22)20-17(19)23-14/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyCEFZMGDCWPHKLX-UHFFFAOYSA-N
XLogP2.77
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one (CID 172694801) is 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)S1.
What is the InChIKey of 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is CEFZMGDCWPHKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-13-6-4-11(5-7-13)15(21)12-3-1-2-10(8-12)9-14-16(22)20-17(19)23-14/h1-8,14H,9H2,(H2,19,20,22).
What are the key properties of 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one?
5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 328.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorobenzoyl)phenyl]methyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 172694801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).