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

C26H24BrClN2O4S — CID 126049616

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

ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049616) has the molecular formula C26H24BrClN2O4S and a molecular weight of 575.91 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049616
• Molecular Formula: C26H24BrClN2O4S
• Molecular Weight: 575.91 g/mol
• Exact Mass: 574.03
• IUPAC Name: ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=N1
• InChI: InChI=1S/C26H24BrClN2O4S/c1-4-6-19-22(25(32)34-5-2)23(18-14-17(28)11-12-20(18)33-3)30-24(31)21(35-26(30)29-19)13-15-7-9-16(27)10-8-15/h7-14,23H,4-6H2,1-3H3/b21-13+/t23-/m0/s1
• InChIKey: YAMAJWXGQJEROK-RQLGBQGVSA-N
• XLogP: 5.00
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049616) is ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=N1.

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

The InChIKey is YAMAJWXGQJEROK-RQLGBQGVSA-N. The full InChI is InChI=1S/C26H24BrClN2O4S/c1-4-6-19-22(25(32)34-5-2)23(18-14-17(28)11-12-20(18)33-3)30-24(31)21(35-26(30)29-19)13-15-7-9-16(27)10-8-15/h7-14,23H,4-6H2,1-3H3/b21-13+/t23-/m0/s1.

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

ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126049616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).