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

C34H25BrN2O6S — CID 21172761

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21172761) has the molecular formula C34H25BrN2O6S and a molecular weight of 669.55 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21172761
• Molecular Formula: C34H25BrN2O6S
• Molecular Weight: 669.55 g/mol
• Exact Mass: 668.06
• IUPAC Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H25BrN2O6S/c1-3-40-33(39)29-30(20-7-5-4-6-8-20)36-34-37(31(29)21-10-13-26-27(16-21)42-18-41-26)32(38)28(44-34)17-22-11-14-25(43-22)23-12-9-19(2)15-24(23)35/h4-17,31H,3,18H2,1-2H3/b28-17+
• InChIKey: ZRHMZCKWWYASHQ-OGLMXYFKSA-N
• XLogP: 6.00
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.55
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21172761) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is ZRHMZCKWWYASHQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H25BrN2O6S/c1-3-40-33(39)29-30(20-7-5-4-6-8-20)36-34-37(31(29)21-10-13-26-27(16-21)42-18-41-26)32(38)28(44-34)17-22-11-14-25(43-22)23-12-9-19(2)15-24(23)35/h4-17,31H,3,18H2,1-2H3/b28-17+.

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.55 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21172761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).