6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C28H28N2O7S — CID 3699219

About 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 3699219) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 3699219
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: COC(=O)C1=C(N)n2c(sc(=Cc3ccc(OC)cc3)c2=O)=C(C(=O)OC(C)C)C1c1ccc(OC)cc1
• InChI: InChI=1S/C28H28N2O7S/c1-15(2)37-28(33)23-21(17-8-12-19(35-4)13-9-17)22(27(32)36-5)24(29)30-25(31)20(38-26(23)30)14-16-6-10-18(34-3)11-7-16/h6-15,21H,29H2,1-5H3
• InChIKey: VYAXPNLMEWTCES-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 3699219) is 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is COC(=O)C1=C(N)n2c(sc(=Cc3ccc(OC)cc3)c2=O)=C(C(=O)OC(C)C)C1c1ccc(OC)cc1.

What is the InChIKey of 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is VYAXPNLMEWTCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-15(2)37-28(33)23-21(17-8-12-19(35-4)13-9-17)22(27(32)36-5)24(29)30-25(31)20(38-26(23)30)14-16-6-10-18(34-3)11-7-16/h6-15,21H,29H2,1-5H3.

What are the key properties of 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 536.61 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 3699219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).