ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C25H20N2O5S4 — CID 129442104

About ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 129442104) has the molecular formula C25H20N2O5S4 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 129442104
• Molecular Formula: C25H20N2O5S4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.03
• IUPAC Name: ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3cccs3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccs1
• InChI: InChI=1S/C25H20N2O5S4/c1-2-32-25(29)20-19(17-11-7-13-34-17)21(36(30,31)16-9-4-3-5-10-16)22(26)27-23(28)18(35-24(20)27)14-15-8-6-12-33-15/h3-14,19H,2,26H2,1H3/t19-/m1/s1
• InChIKey: DVIYNFDFQYZXNO-LJQANCHMSA-N
• XLogP: 2.93
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 129442104) is ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3cccs3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccs1.

What is the InChIKey of ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is DVIYNFDFQYZXNO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20N2O5S4/c1-2-32-25(29)20-19(17-11-7-13-34-17)21(36(30,31)16-9-4-3-5-10-16)22(26)27-23(28)18(35-24(20)27)14-15-8-6-12-33-15/h3-14,19H,2,26H2,1H3/t19-/m1/s1.

What are the key properties of ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 129442104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).