ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H23BrN2O7S — CID 99656418

About ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99656418) has the molecular formula C30H23BrN2O7S and a molecular weight of 635.49 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99656418
• Molecular Formula: C30H23BrN2O7S
• Molecular Weight: 635.49 g/mol
• Exact Mass: 634.04
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23BrN2O7S/c1-3-38-29(36)24-25(16-7-5-4-6-8-16)32-30-33(26(24)17-9-10-20-21(12-17)40-15-39-20)28(35)23(41-30)13-18-11-19(31)14-22(37-2)27(18)34/h4-14,26,34H,3,15H2,1-2H3/b23-13+/t26-/m0/s1
• InChIKey: COZHAOLADMQRBJ-WCDDXEHASA-N
• XLogP: 4.14
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99656418) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is COZHAOLADMQRBJ-WCDDXEHASA-N. The full InChI is InChI=1S/C30H23BrN2O7S/c1-3-38-29(36)24-25(16-7-5-4-6-8-16)32-30-33(26(24)17-9-10-20-21(12-17)40-15-39-20)28(35)23(41-30)13-18-11-19(31)14-22(37-2)27(18)34/h4-14,26,34H,3,15H2,1-2H3/b23-13+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99656418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).