methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C23H15Cl2N3O3S — CID 28958734

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

methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 28958734) has the molecular formula C23H15Cl2N3O3S and a molecular weight of 484.36 g/mol. Its IUPAC name is methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 28958734
• Molecular Formula: C23H15Cl2N3O3S
• Molecular Weight: 484.36 g/mol
• Exact Mass: 483.02
• IUPAC Name: methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H](c2ccc(Cl)cc2)C(C#N)=C1N
• InChI: InChI=1S/C23H15Cl2N3O3S/c1-31-23(30)18-19(27)16(11-26)20(13-4-8-15(25)9-5-13)28-21(29)17(32-22(18)28)10-12-2-6-14(24)7-3-12/h2-10,20H,27H2,1H3/b17-10+/t20-/m0/s1
• InChIKey: FJZNUXDOHXSCQO-YZILGEIOSA-N
• XLogP: 2.71
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.36
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 28958734) is methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H](c2ccc(Cl)cc2)C(C#N)=C1N.

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

The InChIKey is FJZNUXDOHXSCQO-YZILGEIOSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3S/c1-31-23(30)18-19(27)16(11-26)20(13-4-8-15(25)9-5-13)28-21(29)17(32-22(18)28)10-12-2-6-14(24)7-3-12/h2-10,20H,27H2,1H3/b17-10+/t20-/m0/s1.

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

methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 484.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 28958734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).