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

C29H20Cl2F2N2O5S2 — CID 5014759

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

ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 5014759) has the molecular formula C29H20Cl2F2N2O5S2 and a molecular weight of 649.52 g/mol. Its IUPAC name is ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 5014759
• Molecular Formula: C29H20Cl2F2N2O5S2
• Molecular Weight: 649.52 g/mol
• Exact Mass: 648.02
• IUPAC Name: ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1c(F)cccc1Cl
• InChI: InChI=1S/C29H20Cl2F2N2O5S2/c1-2-40-29(37)24-23(22-18(31)11-7-13-20(22)33)25(42(38,39)15-8-4-3-5-9-15)26(34)35-27(36)21(41-28(24)35)14-16-17(30)10-6-12-19(16)32/h3-14,23H,2,34H2,1H3
• InChIKey: XLOVEIGCHVWULL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	4.39
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-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 5014759) is ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1c(F)cccc1Cl.

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

The InChIKey is XLOVEIGCHVWULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F2N2O5S2/c1-2-40-29(37)24-23(22-18(31)11-7-13-20(22)33)25(42(38,39)15-8-4-3-5-9-15)26(34)35-27(36)21(41-28(24)35)14-16-17(30)10-6-12-19(16)32/h3-14,23H,2,34H2,1H3.

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

ethyl 5-amino-6-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 649.52 g/mol, XLogP of 4.39, 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-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 5014759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).