N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

C28H20FN3O3S — CID 43012017

About N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 43012017) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 43012017
• Molecular Formula: C28H20FN3O3S
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.12
• IUPAC Name: N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)N(c1nc(/C=C2/C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cs1)c1ccccc1F
• InChI: InChI=1S/C28H20FN3O3S/c1-17-9-3-7-13-24(17)32-26(34)21-11-5-4-10-20(21)22(27(32)35)15-19-16-36-28(30-19)31(18(2)33)25-14-8-6-12-23(25)29/h3-16H,1-2H3/b22-15+
• InChIKey: HZKYGUGGISYCGO-PXLXIMEGSA-N
• XLogP: 6.00
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 43012017) is N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(/C=C2/C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cs1)c1ccccc1F.

What is the InChIKey of N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is HZKYGUGGISYCGO-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c1-17-9-3-7-13-24(17)32-26(34)21-11-5-4-10-20(21)22(27(32)35)15-19-16-36-28(30-19)31(18(2)33)25-14-8-6-12-23(25)29/h3-16H,1-2H3/b22-15+.

What are the key properties of N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 43012017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).