ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27Br2N3O4S — CID 124599760

About ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599760) has the molecular formula C27H27Br2N3O4S and a molecular weight of 649.40 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599760
• Molecular Formula: C27H27Br2N3O4S
• Molecular Weight: 649.40 g/mol
• Exact Mass: 647.01
• IUPAC Name: ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-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(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H27Br2N3O4S/c1-6-35-24-19(28)12-16(13-20(24)29)14-21-25(33)32-23(17-8-10-18(11-9-17)31(4)5)22(26(34)36-7-2)15(3)30-27(32)37-21/h8-14,23H,6-7H2,1-5H3/b21-14-/t23-/m1/s1
• InChIKey: YFYKKMAHXBMFMV-LJJBLSSYSA-N
• XLogP: 4.79
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599760) is ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-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(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YFYKKMAHXBMFMV-LJJBLSSYSA-N. The full InChI is InChI=1S/C27H27Br2N3O4S/c1-6-35-24-19(28)12-16(13-20(24)29)14-21-25(33)32-23(17-8-10-18(11-9-17)31(4)5)22(26(34)36-7-2)15(3)30-27(32)37-21/h8-14,23H,6-7H2,1-5H3/b21-14-/t23-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).