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

C27H27BrN2O4S — CID 124554445

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

ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124554445) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124554445
• Molecular Formula: C27H27BrN2O4S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 554.09
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H27BrN2O4S/c1-6-34-26(32)23-16(4)29-27-30(24(23)19-10-8-18(9-11-19)15(2)3)25(31)22(35-27)14-17-7-12-21(33-5)20(28)13-17/h7-15,24H,6H2,1-5H3/b22-14-/t24-/m1/s1
• InChIKey: SPAXKJSNSAHEOH-IGSWSUAKSA-N
• XLogP: 4.69
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124554445) is ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is SPAXKJSNSAHEOH-IGSWSUAKSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c1-6-34-26(32)23-16(4)29-27-30(24(23)19-10-8-18(9-11-19)15(2)3)25(31)22(35-27)14-17-7-12-21(33-5)20(28)13-17/h7-15,24H,6H2,1-5H3/b22-14-/t24-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124554445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).