ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C33H31N3O4S — CID 17273647

About ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17273647) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 17273647
• Molecular Formula: C33H31N3O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.20
• IUPAC Name: ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=C(C(=O)NCc2ccccc2)C1c1ccc(C)cc1
• InChI: InChI=1S/C33H31N3O4S/c1-4-40-33(39)27-26(24-16-12-21(3)13-17-24)28(30(37)35-19-23-8-6-5-7-9-23)32-36(29(27)34)31(38)25(41-32)18-22-14-10-20(2)11-15-22/h5-18,26H,4,19,34H2,1-3H3,(H,35,37)/b25-18+
• InChIKey: DYTISSXUUKEEAF-XIEYBQDHSA-N
• XLogP: 3.31
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17273647) is ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=C(C(=O)NCc2ccccc2)C1c1ccc(C)cc1.

What is the InChIKey of ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The InChIKey is DYTISSXUUKEEAF-XIEYBQDHSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-4-40-33(39)27-26(24-16-12-21(3)13-17-24)28(30(37)35-19-23-8-6-5-7-9-23)32-36(29(27)34)31(38)25(41-32)18-22-14-10-20(2)11-15-22/h5-18,26H,4,19,34H2,1-3H3,(H,35,37)/b25-18+.

What are the key properties of ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 565.70 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).