ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28BrN3O7S — CID 98077831

About ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98077831) has the molecular formula C27H28BrN3O7S and a molecular weight of 618.51 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98077831
• Molecular Formula: C27H28BrN3O7S
• Molecular Weight: 618.51 g/mol
• Exact Mass: 617.08
• IUPAC Name: ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H28BrN3O7S/c1-5-37-26(33)22-15(2)29-27-31(23(22)16-6-7-19(34-3)20(12-16)35-4)24(32)21(39-27)14-17-13-18(28)25(38-17)30-8-10-36-11-9-30/h6-7,12-14,23H,5,8-11H2,1-4H3/b21-14+/t23-/m0/s1
• InChIKey: RCVGFWVKSHJDMV-YJADQXIJSA-N
• XLogP: 3.01
• TPSA: 104.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98077831) is ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RCVGFWVKSHJDMV-YJADQXIJSA-N. The full InChI is InChI=1S/C27H28BrN3O7S/c1-5-37-26(33)22-15(2)29-27-31(23(22)16-6-7-19(34-3)20(12-16)35-4)24(32)21(39-27)14-17-13-18(28)25(38-17)30-8-10-36-11-9-30/h6-7,12-14,23H,5,8-11H2,1-4H3/b21-14+/t23-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 618.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98077831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).