3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione

C17H12FNO3S — CID 69139049

IUPAC3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1nccs1
InChIInChI=1S/C17H12FNO3S/c18-12-3-1-11(2-4-12)9-13-5-6-14(22-13)10-15(20)16(21)17-19-7-8-23-17/h1-8H,9-10H2
InChIKeyKCAVNBJXWAWCJE-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.46
Rot. Bonds6

About 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione

3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione (PubChem CID 69139049) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione
PubChem CID69139049
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1nccs1
InChIInChI=1S/C17H12FNO3S/c18-12-3-1-11(2-4-12)9-13-5-6-14(22-13)10-15(20)16(21)17-19-7-8-23-17/h1-8H,9-10H2
InChIKeyKCAVNBJXWAWCJE-UHFFFAOYSA-N
XLogP3.46
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione (CID 69139049) is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione is O=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1nccs1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione?
The InChIKey is KCAVNBJXWAWCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-12-3-1-11(2-4-12)9-13-5-6-14(22-13)10-15(20)16(21)17-19-7-8-23-17/h1-8H,9-10H2.
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione?
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione has a molecular weight of 329.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione is sourced from PubChem (CID 69139049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).