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

C29H22Cl2N2O5S2 — CID 5233584

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

ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 5233584) has the molecular formula C29H22Cl2N2O5S2 and a molecular weight of 613.54 g/mol. Its IUPAC name is ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 5233584
• Molecular Formula: C29H22Cl2N2O5S2
• Molecular Weight: 613.54 g/mol
• Exact Mass: 612.03
• IUPAC Name: ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3ccccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccccc1Cl
• InChI: InChI=1S/C29H22Cl2N2O5S2/c1-2-38-29(35)24-23(19-13-7-9-15-21(19)31)25(40(36,37)18-11-4-3-5-12-18)26(32)33-27(34)22(39-28(24)33)16-17-10-6-8-14-20(17)30/h3-16,23H,2,32H2,1H3
• InChIKey: HZGPCPIBGPUDCD-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 5233584) is ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3ccccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccccc1Cl.

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

The InChIKey is HZGPCPIBGPUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5S2/c1-2-38-29(35)24-23(19-13-7-9-15-21(19)31)25(40(36,37)18-11-4-3-5-12-18)26(32)33-27(34)22(39-28(24)33)16-17-10-6-8-14-20(17)30/h3-16,23H,2,32H2,1H3.

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

ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 613.54 g/mol, XLogP of 4.12, 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)-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 5233584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).