N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide

C27H22FN3O2S2 — CID 46296035

About N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide

N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 46296035) has the molecular formula C27H22FN3O2S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 46296035
• Molecular Formula: C27H22FN3O2S2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCN(C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(F)c3)c12)c1cccc(C)c1
• InChI: InChI=1S/C27H22FN3O2S2/c1-3-29(20-11-6-8-17(2)14-20)23(32)16-30-25-24(18-9-7-10-19(28)15-18)35-27(34)31(25)22-13-5-4-12-21(22)26(30)33/h4-15H,3,16H2,1-2H3
• InChIKey: OGSJYASIQGSWEB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 46.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide (CID 46296035) is N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide is CCN(C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(F)c3)c12)c1cccc(C)c1.

What is the InChIKey of N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is OGSJYASIQGSWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S2/c1-3-29(20-11-6-8-17(2)14-20)23(32)16-30-25-24(18-9-7-10-19(28)15-18)35-27(34)31(25)22-13-5-4-12-21(22)26(30)33/h4-15H,3,16H2,1-2H3.

What are the key properties of N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide?

N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 503.62 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46296035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).