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

C23H15Cl2N3O3S — CID 5287003

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

methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 5287003) has the molecular formula C23H15Cl2N3O3S and a molecular weight of 484.36 g/mol. Its IUPAC name is methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 5287003
• Molecular Formula: C23H15Cl2N3O3S
• Molecular Weight: 484.36 g/mol
• Exact Mass: 483.02
• IUPAC Name: methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2s/c(=C/c3ccccc3Cl)c(=O)n2C(N)=C(C#N)C1c1ccccc1Cl
• InChI: InChI=1S/C23H15Cl2N3O3S/c1-31-23(30)19-18(13-7-3-5-9-16(13)25)14(11-26)20(27)28-21(29)17(32-22(19)28)10-12-6-2-4-8-15(12)24/h2-10,18H,27H2,1H3/b17-10+
• InChIKey: PZTLRGTURIUWLQ-LICLKQGHSA-N
• XLogP: 2.82
• 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	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 5287003) is methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2s/c(=C/c3ccccc3Cl)c(=O)n2C(N)=C(C#N)C1c1ccccc1Cl.

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

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

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

methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 484.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 5287003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).