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

C29H22BrN3O4S2 — CID 126146383

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126146383) has the molecular formula C29H22BrN3O4S2 and a molecular weight of 620.55 g/mol. Its IUPAC name is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126146383
• Molecular Formula: C29H22BrN3O4S2
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.02
• IUPAC Name: ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-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]1c1cccs1
• InChI: InChI=1S/C29H22BrN3O4S2/c1-3-32-19-13-12-17(30)15-18(19)21(26(32)34)25-27(35)33-24(20-11-8-14-38-20)22(28(36)37-4-2)23(31-29(33)39-25)16-9-6-5-7-10-16/h5-15,24H,3-4H2,1-2H3/b25-21+/t24-/m0/s1
• InChIKey: HXBUPLCJWLUUCA-UZSVZKDMSA-N
• XLogP: 4.50
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	4.50
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-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126146383) is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-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]1c1cccs1.

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

The InChIKey is HXBUPLCJWLUUCA-UZSVZKDMSA-N. The full InChI is InChI=1S/C29H22BrN3O4S2/c1-3-32-19-13-12-17(30)15-18(19)21(26(32)34)25-27(35)33-24(20-11-8-14-38-20)22(28(36)37-4-2)23(31-29(33)39-25)16-9-6-5-7-10-16/h5-15,24H,3-4H2,1-2H3/b25-21+/t24-/m0/s1.

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.55 g/mol, XLogP of 4.50, 5 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-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126146383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).