ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27N3O7S — CID 1003474

About ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1003474) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1003474
• Molecular Formula: C31H27N3O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.16
• IUPAC Name: ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H27N3O7S/c1-2-38-30(36)26-27(19-6-4-3-5-7-19)32-31-34(28(26)20-8-10-22-23(16-20)40-18-39-22)29(35)24(42-31)17-21-9-11-25(41-21)33-12-14-37-15-13-33/h3-11,16-17,28H,2,12-15,18H2,1H3/t28-/m1/s1
• InChIKey: AYXZZSKDDFAGGJ-MUUNZHRXSA-N
• XLogP: 3.09
• TPSA: 104.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1003474) is ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AYXZZSKDDFAGGJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-2-38-30(36)26-27(19-6-4-3-5-7-19)32-31-34(28(26)20-8-10-22-23(16-20)40-18-39-22)29(35)24(42-31)17-21-9-11-25(41-21)33-12-14-37-15-13-33/h3-11,16-17,28H,2,12-15,18H2,1H3/t28-/m1/s1.

What are the key properties of ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1003474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).