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

C24H15Cl4N3O3S — CID 4213064

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

ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 4213064) has the molecular formula C24H15Cl4N3O3S and a molecular weight of 567.28 g/mol. Its IUPAC name is ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 4213064
• Molecular Formula: C24H15Cl4N3O3S
• Molecular Weight: 567.28 g/mol
• Exact Mass: 564.96
• IUPAC Name: ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(Cl)cc3Cl)c2=O)=C(C#N)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H15Cl4N3O3S/c1-2-34-24(33)20-19(14-6-5-13(26)9-17(14)28)15(10-29)23-31(21(20)30)22(32)18(35-23)7-11-3-4-12(25)8-16(11)27/h3-9,19H,2,30H2,1H3
• InChIKey: VYTNPPNALGLKFT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.28
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 4213064) is ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(Cl)cc3Cl)c2=O)=C(C#N)C1c1ccc(Cl)cc1Cl.

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

The InChIKey is VYTNPPNALGLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4N3O3S/c1-2-34-24(33)20-19(14-6-5-13(26)9-17(14)28)15(10-29)23-31(21(20)30)22(32)18(35-23)7-11-3-4-12(25)8-16(11)27/h3-9,19H,2,30H2,1H3.

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

ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 567.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 4213064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).