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

C31H28Br2N2O5S — CID 21208265

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208265) has the molecular formula C31H28Br2N2O5S and a molecular weight of 700.45 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208265
• Molecular Formula: C31H28Br2N2O5S
• Molecular Weight: 700.45 g/mol
• Exact Mass: 698.01
• IUPAC Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c2=O)=N1
• InChI: InChI=1S/C31H28Br2N2O5S/c1-5-7-23-27(30(37)39-6-2)28(18-9-12-25(38-4)22(33)15-18)35-29(36)26(41-31(35)34-23)16-19-10-13-24(40-19)20-11-8-17(3)14-21(20)32/h8-16,28H,5-7H2,1-4H3/b26-16-
• InChIKey: DKNASXWZRLOKBC-QQXSKIMKSA-N
• XLogP: 6.68
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.45
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208265) is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c2=O)=N1.

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

The InChIKey is DKNASXWZRLOKBC-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H28Br2N2O5S/c1-5-7-23-27(30(37)39-6-2)28(18-9-12-25(38-4)22(33)15-18)35-29(36)26(41-31(35)34-23)16-19-10-13-24(40-19)20-11-8-17(3)14-21(20)32/h8-16,28H,5-7H2,1-4H3/b26-16-.

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 700.45 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).