ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30BrN3O4S — CID 5290505

About ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5290505) has the molecular formula C32H30BrN3O4S and a molecular weight of 632.58 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5290505
• Molecular Formula: C32H30BrN3O4S
• Molecular Weight: 632.58 g/mol
• Exact Mass: 631.11
• IUPAC Name: ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)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)ccc3OCc3ccccc3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H30BrN3O4S/c1-5-39-31(38)28-20(2)34-32-36(29(28)22-11-14-25(15-12-22)35(3)4)30(37)27(41-32)18-23-17-24(33)13-16-26(23)40-19-21-9-7-6-8-10-21/h6-18,29H,5,19H2,1-4H3/b27-18+
• InChIKey: BFPGHEJYQMJQJX-OVVQPSECSA-N
• XLogP: 5.21
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5290505) is ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)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 (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)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)ccc3OCc3ccccc3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is BFPGHEJYQMJQJX-OVVQPSECSA-N. The full InChI is InChI=1S/C32H30BrN3O4S/c1-5-39-31(38)28-20(2)34-32-36(29(28)22-11-14-25(15-12-22)35(3)4)30(37)27(41-32)18-23-17-24(33)13-16-26(23)40-19-21-9-7-6-8-10-21/h6-18,29H,5,19H2,1-4H3/b27-18+.

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

ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5290505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).