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

C32H29N3O4S — CID 17272958

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

ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17272958) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 17272958
• Molecular Formula: C32H29N3O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.19
• IUPAC Name: ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-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)Nc2ccccc2)C1c1ccc(C)cc1
• InChI: InChI=1S/C32H29N3O4S/c1-4-39-32(38)26-25(22-16-12-20(3)13-17-22)27(29(36)34-23-8-6-5-7-9-23)31-35(28(26)33)30(37)24(40-31)18-21-14-10-19(2)11-15-21/h5-18,25H,4,33H2,1-3H3,(H,34,36)/b24-18+
• InChIKey: YPYOQPNJUZSAGU-HKOYGPOVSA-N
• XLogP: 3.63
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17272958) is ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-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)Nc2ccccc2)C1c1ccc(C)cc1.

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

The InChIKey is YPYOQPNJUZSAGU-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-4-39-32(38)26-25(22-16-12-20(3)13-17-22)27(29(36)34-23-8-6-5-7-9-23)31-35(28(26)33)30(37)24(40-31)18-21-14-10-19(2)11-15-21/h5-18,25H,4,33H2,1-3H3,(H,34,36)/b24-18+.

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

ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17272958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).