(2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H25Br2N3O5S — CID 126107589

About (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126107589) has the molecular formula C25H25Br2N3O5S and a molecular weight of 639.37 g/mol. Its IUPAC name is (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126107589
• Molecular Formula: C25H25Br2N3O5S
• Molecular Weight: 639.37 g/mol
• Exact Mass: 636.99
• IUPAC Name: (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H25Br2N3O5S/c1-6-29(7-2)24(32)20-13(3)28-25-30(21(20)16-10-14(33-4)8-9-18(16)34-5)23(31)19(36-25)12-15-11-17(26)22(27)35-15/h8-12,21H,6-7H2,1-5H3/b19-12+/t21-/m1/s1
• InChIKey: WMJHCTSNVILWDS-PRWBYUBPSA-N
• XLogP: 4.24
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.37
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126107589) is (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is WMJHCTSNVILWDS-PRWBYUBPSA-N. The full InChI is InChI=1S/C25H25Br2N3O5S/c1-6-29(7-2)24(32)20-13(3)28-25-30(21(20)16-10-14(33-4)8-9-18(16)34-5)23(31)19(36-25)12-15-11-17(26)22(27)35-15/h8-12,21H,6-7H2,1-5H3/b19-12+/t21-/m1/s1.

What are the key properties of (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 639.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126107589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).