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

C33H28BrN3O4S — CID 126121416

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

ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126121416) has the molecular formula C33H28BrN3O4S and a molecular weight of 642.58 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-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)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126121416
• Molecular Formula: C33H28BrN3O4S
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.10
• IUPAC Name: ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C33H28BrN3O4S/c1-5-41-32(40)26-27(20-9-7-6-8-10-20)35-33-37(28(26)21-13-11-19(12-14-21)18(2)3)31(39)29(42-33)25-23-17-22(34)15-16-24(23)36(4)30(25)38/h6-18,28H,5H2,1-4H3/b29-25-/t28-/m0/s1
• InChIKey: JZQUOKIELOOADC-WPRNYWBVSA-N
• XLogP: 5.17
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-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)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126121416) is ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-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)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-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)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is JZQUOKIELOOADC-WPRNYWBVSA-N. The full InChI is InChI=1S/C33H28BrN3O4S/c1-5-41-32(40)26-27(20-9-7-6-8-10-20)35-33-37(28(26)21-13-11-19(12-14-21)18(2)3)31(39)29(42-33)25-23-17-22(34)15-16-24(23)36(4)30(25)38/h6-18,28H,5H2,1-4H3/b29-25-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 642.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126121416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).