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

C27H24BrN3O6S — CID 126128883

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

ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126128883) has the molecular formula C27H24BrN3O6S and a molecular weight of 598.48 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126128883
• Molecular Formula: C27H24BrN3O6S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.06
• IUPAC Name: ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-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(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H24BrN3O6S/c1-6-37-26(34)20-13(2)29-27-31(22(20)14-7-10-18(35-4)19(11-14)36-5)25(33)23(38-27)21-16-12-15(28)8-9-17(16)30(3)24(21)32/h7-12,22H,6H2,1-5H3/b23-21-/t22-/m0/s1
• InChIKey: ZSVDMTDOGYUYID-VFJWVMJUSA-N
• XLogP: 2.92
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126128883) is ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-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(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is ZSVDMTDOGYUYID-VFJWVMJUSA-N. The full InChI is InChI=1S/C27H24BrN3O6S/c1-6-37-26(34)20-13(2)29-27-31(22(20)14-7-10-18(35-4)19(11-14)36-5)25(33)23(38-27)21-16-12-15(28)8-9-17(16)30(3)24(21)32/h7-12,22H,6H2,1-5H3/b23-21-/t22-/m0/s1.

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

ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126128883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).