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

C27H27BrN2O5S — CID 126042265

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042265) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042265
• Molecular Formula: C27H27BrN2O5S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.08
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-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/c3ccc(OC)cc3)c2=O)=N1
• InChI: InChI=1S/C27H27BrN2O5S/c1-5-7-20-23(26(32)35-6-2)24(19-15-17(28)10-13-21(19)34-4)30-25(31)22(36-27(30)29-20)14-16-8-11-18(33-3)12-9-16/h8-15,24H,5-7H2,1-4H3/b22-14+/t24-/m0/s1
• InChIKey: QRXKSQBUVCLIDI-XPCGLTFESA-N
• XLogP: 4.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042265) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-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/c3ccc(OC)cc3)c2=O)=N1.

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

The InChIKey is QRXKSQBUVCLIDI-XPCGLTFESA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-5-7-20-23(26(32)35-6-2)24(19-15-17(28)10-13-21(19)34-4)30-25(31)22(36-27(30)29-20)14-16-8-11-18(33-3)12-9-16/h8-15,24H,5-7H2,1-4H3/b22-14+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).