ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C29H24N2O5S2 — CID 3125792

About ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 3125792) has the molecular formula C29H24N2O5S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 3125792
• Molecular Formula: C29H24N2O5S2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.11
• IUPAC Name: ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3ccccc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccccc1
• InChI: InChI=1S/C29H24N2O5S2/c1-2-36-29(33)24-23(20-14-8-4-9-15-20)25(38(34,35)21-16-10-5-11-17-21)26(30)31-27(32)22(37-28(24)31)18-19-12-6-3-7-13-19/h3-18,23H,2,30H2,1H3
• InChIKey: YXSNTAQFTQIYNG-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 3125792) is ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3ccccc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccccc1.

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

The InChIKey is YXSNTAQFTQIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5S2/c1-2-36-29(33)24-23(20-14-8-4-9-15-20)25(38(34,35)21-16-10-5-11-17-21)26(30)31-27(32)22(37-28(24)31)18-19-12-6-3-7-13-19/h3-18,23H,2,30H2,1H3.

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

ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 3125792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).