ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29BrN2O7S — CID 126057121

About ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126057121) has the molecular formula C28H29BrN2O7S and a molecular weight of 617.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126057121
• Molecular Formula: C28H29BrN2O7S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.09
• IUPAC Name: ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C28H29BrN2O7S/c1-7-37-27(34)24-15(4)30-28-31(25(24)16-8-9-20(38-14(2)3)22(10-16)36-6)26(33)23(39-28)12-17-11-21(35-5)19(32)13-18(17)29/h8-14,25,32H,7H2,1-6H3/b23-12-/t25-/m1/s1
• InChIKey: YSFSBOIOSGNAED-UTWPHBJQSA-N
• XLogP: 4.07
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126057121) is ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSFSBOIOSGNAED-UTWPHBJQSA-N. The full InChI is InChI=1S/C28H29BrN2O7S/c1-7-37-27(34)24-15(4)30-28-31(25(24)16-8-9-20(38-14(2)3)22(10-16)36-6)26(33)23(39-28)12-17-11-21(35-5)19(32)13-18(17)29/h8-14,25,32H,7H2,1-6H3/b23-12-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126057121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).