ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C24H17Cl2N3O3S — CID 3751278

About ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 3751278) has the molecular formula C24H17Cl2N3O3S and a molecular weight of 498.39 g/mol. Its IUPAC name is ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 3751278
• Molecular Formula: C24H17Cl2N3O3S
• Molecular Weight: 498.39 g/mol
• Exact Mass: 497.04
• IUPAC Name: ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3Cl)c2=O)=C(C#N)C1c1ccccc1Cl
• InChI: InChI=1S/C24H17Cl2N3O3S/c1-2-32-24(31)20-19(14-8-4-6-10-17(14)26)15(12-27)23-29(21(20)28)22(30)18(33-23)11-13-7-3-5-9-16(13)25/h3-11,19H,2,28H2,1H3
• InChIKey: KJHQUFHVVHHGSF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 3751278) is ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3Cl)c2=O)=C(C#N)C1c1ccccc1Cl.

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

The InChIKey is KJHQUFHVVHHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3S/c1-2-32-24(31)20-19(14-8-4-6-10-17(14)26)15(12-27)23-29(21(20)28)22(30)18(33-23)11-13-7-3-5-9-16(13)25/h3-11,19H,2,28H2,1H3.

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

ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 498.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 3751278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).