ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24BrN3O4S — CID 126152823

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

ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126152823) has the molecular formula C31H24BrN3O4S and a molecular weight of 614.52 g/mol. Its IUPAC name is ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126152823
• Molecular Formula: C31H24BrN3O4S
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.07
• IUPAC Name: ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C31H24BrN3O4S/c1-3-34-22-16-15-20(32)17-21(22)23(28(34)36)27-29(37)35-26(19-13-9-6-10-14-19)24(30(38)39-4-2)25(33-31(35)40-27)18-11-7-5-8-12-18/h5-17,26H,3-4H2,1-2H3/b27-23+/t26-/m0/s1
• InChIKey: UEXIQUXZZHJWMF-CFDCUEGPSA-N
• XLogP: 4.43
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126152823) is ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is UEXIQUXZZHJWMF-CFDCUEGPSA-N. The full InChI is InChI=1S/C31H24BrN3O4S/c1-3-34-22-16-15-20(32)17-21(22)23(28(34)36)27-29(37)35-26(19-13-9-6-10-14-19)24(30(38)39-4-2)25(33-31(35)40-27)18-11-7-5-8-12-18/h5-17,26H,3-4H2,1-2H3/b27-23+/t26-/m0/s1.

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

ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126152823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).