diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate

C26H22F2N2O5S — CID 171987460

About diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate

diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate (PubChem CID 171987460) has the molecular formula C26H22F2N2O5S and a molecular weight of 512.53 g/mol. Its IUPAC name is diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
• PubChem CID: 171987460
• Molecular Formula: C26H22F2N2O5S
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.12
• IUPAC Name: diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)C(c2ccc(F)cc2)C(C(=O)OCC)=c2s/c(=C\c3ccc(F)cc3)c(=O)n21
• InChI: InChI=1S/C26H22F2N2O5S/c1-3-34-25(32)20-19(15-7-11-17(28)12-8-15)21(29)22(26(33)35-4-2)30-23(31)18(36-24(20)30)13-14-5-9-16(27)10-6-14/h5-13,19H,3-4,29H2,1-2H3/b18-13-
• InChIKey: XKDKPWLUTOOGDG-AQTBWJFISA-N
• XLogP: 2.22
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?

The IUPAC name of diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate (CID 171987460) is diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate.

What is the SMILES notation for diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?

The canonical SMILES for diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate is CCOC(=O)C1=C(N)C(c2ccc(F)cc2)C(C(=O)OCC)=c2s/c(=C\c3ccc(F)cc3)c(=O)n21.

What is the InChIKey of diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?

The InChIKey is XKDKPWLUTOOGDG-AQTBWJFISA-N. The full InChI is InChI=1S/C26H22F2N2O5S/c1-3-34-25(32)20-19(15-7-11-17(28)12-8-15)21(29)22(26(33)35-4-2)30-23(31)18(36-24(20)30)13-14-5-9-16(27)10-6-14/h5-13,19H,3-4,29H2,1-2H3/b18-13-.

What are the key properties of diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate?

diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate has a molecular weight of 512.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2Z)-6-amino-7-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-5,8-dicarboxylate is sourced from PubChem (CID 171987460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).