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

C33H28BrN3O5S — CID 126123773

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

ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126123773) has the molecular formula C33H28BrN3O5S and a molecular weight of 658.57 g/mol. Its IUPAC name is ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126123773
• Molecular Formula: C33H28BrN3O5S
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.09
• IUPAC Name: ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-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(OC(C)C)cc1
• InChI: InChI=1S/C33H28BrN3O5S/c1-5-41-32(40)26-27(19-9-7-6-8-10-19)35-33-37(28(26)20-11-14-22(15-12-20)42-18(2)3)31(39)29(43-33)25-23-17-21(34)13-16-24(23)36(4)30(25)38/h6-18,28H,5H2,1-4H3/b29-25+/t28-/m1/s1
• InChIKey: NQGPXJZGDVUVSR-BHUPMCRJSA-N
• XLogP: 4.83
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126123773) is ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-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(OC(C)C)cc1.

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

The InChIKey is NQGPXJZGDVUVSR-BHUPMCRJSA-N. The full InChI is InChI=1S/C33H28BrN3O5S/c1-5-41-32(40)26-27(19-9-7-6-8-10-19)35-33-37(28(26)20-11-14-22(15-12-20)42-18(2)3)31(39)29(43-33)25-23-17-21(34)13-16-24(23)36(4)30(25)38/h6-18,28H,5H2,1-4H3/b29-25+/t28-/m1/s1.

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

ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126123773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).