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

C26H23N3O3S3 — CID 3815982

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

ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 3815982) has the molecular formula C26H23N3O3S3 and a molecular weight of 521.69 g/mol. Its IUPAC name is ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 3815982
• Molecular Formula: C26H23N3O3S3
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.09
• IUPAC Name: ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3ccc(SC)cc3)c(=O)n2C(N)=C(C#N)C1c1ccc(SC)cc1
• InChI: InChI=1S/C26H23N3O3S3/c1-4-32-26(31)22-21(16-7-11-18(34-3)12-8-16)19(14-27)23(28)29-24(30)20(35-25(22)29)13-15-5-9-17(33-2)10-6-15/h5-13,21H,4,28H2,1-3H3
• InChIKey: VMZFRDYMBJQAHK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 3815982) is ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3ccc(SC)cc3)c(=O)n2C(N)=C(C#N)C1c1ccc(SC)cc1.

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

The InChIKey is VMZFRDYMBJQAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S3/c1-4-32-26(31)22-21(16-7-11-18(34-3)12-8-16)19(14-27)23(28)29-24(30)20(35-25(22)29)13-15-5-9-17(33-2)10-6-15/h5-13,21H,4,28H2,1-3H3.

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

ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 521.69 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 3815982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).