8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C25H18Cl2F2N2O5S — CID 2068636

About 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 2068636) has the molecular formula C25H18Cl2F2N2O5S and a molecular weight of 567.40 g/mol. Its IUPAC name is 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 2068636
• Molecular Formula: C25H18Cl2F2N2O5S
• Molecular Weight: 567.40 g/mol
• Exact Mass: 566.03
• IUPAC Name: 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl
• InChI: InChI=1S/C25H18Cl2F2N2O5S/c1-3-36-25(34)20-18(17-13(27)7-5-9-15(17)29)19(24(33)35-2)21(30)31-22(32)16(37-23(20)31)10-11-12(26)6-4-8-14(11)28/h4-10,18H,3,30H2,1-2H3/b16-10-/t18-/m1/s1
• InChIKey: WGEITLFRJBIVQL-CFINBHSISA-N
• XLogP: 3.14
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 2068636) is 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl.

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

The InChIKey is WGEITLFRJBIVQL-CFINBHSISA-N. The full InChI is InChI=1S/C25H18Cl2F2N2O5S/c1-3-36-25(34)20-18(17-13(27)7-5-9-15(17)29)19(24(33)35-2)21(30)31-22(32)16(37-23(20)31)10-11-12(26)6-4-8-14(11)28/h4-10,18H,3,30H2,1-2H3/b16-10-/t18-/m1/s1.

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

8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 567.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-ethyl 6-O-methyl (2Z,7R)-5-amino-7-(2-chloro-6-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 2068636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).