ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H23BrFN3O4S — CID 126117342

About ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117342) has the molecular formula C31H23BrFN3O4S and a molecular weight of 632.51 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117342
• Molecular Formula: C31H23BrFN3O4S
• Molecular Weight: 632.51 g/mol
• Exact Mass: 631.06
• IUPAC Name: ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H23BrFN3O4S/c1-3-40-30(39)24-17(2)34-31-36(26(24)19-9-12-21(33)13-10-19)29(38)27(41-31)25-22-15-20(32)11-14-23(22)35(28(25)37)16-18-7-5-4-6-8-18/h4-15,26H,3,16H2,1-2H3/b27-25-/t26-/m1/s1
• InChIKey: BHNNWWRDFCGCAV-ORDRXGECSA-N
• XLogP: 4.62
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117342) is ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BHNNWWRDFCGCAV-ORDRXGECSA-N. The full InChI is InChI=1S/C31H23BrFN3O4S/c1-3-40-30(39)24-17(2)34-31-36(26(24)19-9-12-21(33)13-10-19)29(38)27(41-31)25-22-15-20(32)11-14-23(22)35(28(25)37)16-18-7-5-4-6-8-18/h4-15,26H,3,16H2,1-2H3/b27-25-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).