methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C26H21N3O6S — CID 17273639

About methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17273639) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 17273639
• Molecular Formula: C26H21N3O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.12
• IUPAC Name: methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: COC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)NCc2ccccc2)C1c1ccco1
• InChI: InChI=1S/C26H21N3O6S/c1-33-26(32)20-19(17-10-6-12-35-17)21(23(30)28-14-15-7-3-2-4-8-15)25-29(22(20)27)24(31)18(36-25)13-16-9-5-11-34-16/h2-13,19H,14,27H2,1H3,(H,28,30)/b18-13+
• InChIKey: GMQLTSGWVIFXGR-QGOAFFKASA-N
• XLogP: 1.49
• TPSA: 129.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17273639) is methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is COC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)NCc2ccccc2)C1c1ccco1.

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

The InChIKey is GMQLTSGWVIFXGR-QGOAFFKASA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-33-26(32)20-19(17-10-6-12-35-17)21(23(30)28-14-15-7-3-2-4-8-15)25-29(22(20)27)24(31)18(36-25)13-16-9-5-11-34-16/h2-13,19H,14,27H2,1H3,(H,28,30)/b18-13+.

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

methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 503.54 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17273639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).