ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28Br2N2O6S — CID 126048747

About ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048747) has the molecular formula C28H28Br2N2O6S and a molecular weight of 680.42 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048747
• Molecular Formula: C28H28Br2N2O6S
• Molecular Weight: 680.42 g/mol
• Exact Mass: 678.00
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(OC)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C28H28Br2N2O6S/c1-6-8-19-23(27(34)38-7-2)24(17-14-16(29)9-10-20(17)35-3)32-26(33)22(39-28(32)31-19)13-15-11-18(30)25(37-5)21(12-15)36-4/h9-14,24H,6-8H2,1-5H3/b22-13+/t24-/m1/s1
• InChIKey: KEQFTKBQRKKTSC-LYRGBEMXSA-N
• XLogP: 5.13
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048747) is ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(OC)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KEQFTKBQRKKTSC-LYRGBEMXSA-N. The full InChI is InChI=1S/C28H28Br2N2O6S/c1-6-8-19-23(27(34)38-7-2)24(17-14-16(29)9-10-20(17)35-3)32-26(33)22(39-28(32)31-19)13-15-11-18(30)25(37-5)21(12-15)36-4/h9-14,24H,6-8H2,1-5H3/b22-13+/t24-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.42 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).