ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H27BrN4O6S2 — CID 126110562

About ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126110562) has the molecular formula C29H27BrN4O6S2 and a molecular weight of 671.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126110562
• Molecular Formula: C29H27BrN4O6S2
• Molecular Weight: 671.60 g/mol
• Exact Mass: 670.06
• IUPAC Name: ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Br)c(Sc4ncccn4)o3)c2=O)=N1
• InChI: InChI=1S/C29H27BrN4O6S2/c1-5-8-20-23(26(36)39-6-2)24(18-13-16(37-3)9-10-21(18)38-4)34-25(35)22(41-29(34)33-20)15-17-14-19(30)27(40-17)42-28-31-11-7-12-32-28/h7,9-15,24H,5-6,8H2,1-4H3/b22-15-/t24-/m0/s1
• InChIKey: BXZGMALARIUGNG-FCKOQQNDSA-N
• XLogP: 4.89
• TPSA: 118.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126110562) is ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Br)c(Sc4ncccn4)o3)c2=O)=N1.

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

The InChIKey is BXZGMALARIUGNG-FCKOQQNDSA-N. The full InChI is InChI=1S/C29H27BrN4O6S2/c1-5-8-20-23(26(36)39-6-2)24(18-13-16(37-3)9-10-21(18)38-4)34-25(35)22(41-29(34)33-20)15-17-14-19(30)27(40-17)42-28-31-11-7-12-32-28/h7,9-15,24H,5-6,8H2,1-4H3/b22-15-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.60 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).