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

C35H36N2O5S2 — CID 3930314

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

ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 3930314) has the molecular formula C35H36N2O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 3930314
• Molecular Formula: C35H36N2O5S2
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.21
• IUPAC Name: ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(C(C)C)cc3)c2=O)=C(S(=O)(=O)c2ccccc2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H36N2O5S2/c1-6-42-35(39)30-29(26-18-16-25(17-19-26)22(4)5)31(44(40,41)27-10-8-7-9-11-27)34-37(32(30)36)33(38)28(43-34)20-23-12-14-24(15-13-23)21(2)3/h7-22,29H,6,36H2,1-5H3
• InChIKey: NUJYOAWBDAXWOM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 3930314) is ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(C(C)C)cc3)c2=O)=C(S(=O)(=O)c2ccccc2)C1c1ccc(C(C)C)cc1.

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

The InChIKey is NUJYOAWBDAXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5S2/c1-6-42-35(39)30-29(26-18-16-25(17-19-26)22(4)5)31(44(40,41)27-10-8-7-9-11-27)34-37(32(30)36)33(38)28(43-34)20-23-12-14-24(15-13-23)21(2)3/h7-22,29H,6,36H2,1-5H3.

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

ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 628.82 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-8-(benzenesulfonyl)-3-oxo-7-(4-propan-2-ylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 3930314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).