ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21BrN2O4S — CID 124533651

About ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533651) has the molecular formula C28H21BrN2O4S and a molecular weight of 561.46 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533651
• Molecular Formula: C28H21BrN2O4S
• Molecular Weight: 561.46 g/mol
• Exact Mass: 560.04
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C28H21BrN2O4S/c1-2-35-27(34)23-24(17-9-5-3-6-10-17)30-28-31(25(23)18-11-7-4-8-12-18)26(33)22(36-28)16-19-15-20(29)13-14-21(19)32/h3-16,25,32H,2H2,1H3/b22-16-/t25-/m0/s1
• InChIKey: YUMXXEWCKSIOEL-YVVITCHPSA-N
• XLogP: 4.40
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533651) is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1.

What is the InChIKey of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YUMXXEWCKSIOEL-YVVITCHPSA-N. The full InChI is InChI=1S/C28H21BrN2O4S/c1-2-35-27(34)23-24(17-9-5-3-6-10-17)30-28-31(25(23)18-11-7-4-8-12-18)26(33)22(36-28)16-19-15-20(29)13-14-21(19)32/h3-16,25,32H,2H2,1H3/b22-16-/t25-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).