2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

C28H18FN3O3S — CID 4281240

About 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (PubChem CID 4281240) has the molecular formula C28H18FN3O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4281240
• Molecular Formula: C28H18FN3O3S
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.11
• IUPAC Name: 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1cccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccco2)c1
• InChI: InChI=1S/C28H18FN3O3S/c29-19-10-12-20(13-11-19)30-28-31(16-22-7-4-14-35-22)25(17-36-28)18-5-3-6-21(15-18)32-26(33)23-8-1-2-9-24(23)27(32)34/h1-15,17H,16H2/b30-28-
• InChIKey: NRAGAQIDAOYZTI-HYOGKJQXSA-N
• XLogP: 6.03
• TPSA: 67.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (CID 4281240) is 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccco2)c1.

What is the InChIKey of 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The InChIKey is NRAGAQIDAOYZTI-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H18FN3O3S/c29-19-10-12-20(13-11-19)30-28-31(16-22-7-4-14-35-22)25(17-36-28)18-5-3-6-21(15-18)32-26(33)23-8-1-2-9-24(23)27(32)34/h1-15,17H,16H2/b30-28-.

What are the key properties of 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione has a molecular weight of 495.54 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4281240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).