ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24N2O5S — CID 42502854

About ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42502854) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42502854
• Molecular Formula: C28H24N2O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.14
• IUPAC Name: ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C28H24N2O5S/c1-4-34-27(32)23-24(18-9-6-5-7-10-18)29-28-30(25(23)19-11-8-12-20(15-19)33-3)26(31)22(36-28)16-21-14-13-17(2)35-21/h5-16,25H,4H2,1-3H3/b22-16-/t25-/m1/s1
• InChIKey: WXXBOFFMKKWYIR-GJISQHIDSA-N
• XLogP: 3.85
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42502854) is ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WXXBOFFMKKWYIR-GJISQHIDSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-4-34-27(32)23-24(18-9-6-5-7-10-18)29-28-30(25(23)19-11-8-12-20(15-19)33-3)26(31)22(36-28)16-21-14-13-17(2)35-21/h5-16,25H,4H2,1-3H3/b22-16-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).