ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33BrN2O8S — CID 126097038

About ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126097038) has the molecular formula C34H33BrN2O8S and a molecular weight of 709.62 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126097038
• Molecular Formula: C34H33BrN2O8S
• Molecular Weight: 709.62 g/mol
• Exact Mass: 708.11
• IUPAC Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C34H33BrN2O8S/c1-6-42-27-17-24(35)23(15-26(27)41-5)31-30(33(40)44-8-3)19(4)36-34-37(31)32(39)28(46-34)16-22-21-12-10-9-11-20(21)13-14-25(22)45-18-29(38)43-7-2/h9-17,31H,6-8,18H2,1-5H3/b28-16+/t31-/m0/s1
• InChIKey: NFVGRQOKNTUPPI-ZWTGMXIPSA-N
• XLogP: 5.06
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126097038) is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2.

What is the InChIKey of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NFVGRQOKNTUPPI-ZWTGMXIPSA-N. The full InChI is InChI=1S/C34H33BrN2O8S/c1-6-42-27-17-24(35)23(15-26(27)41-5)31-30(33(40)44-8-3)19(4)36-34-37(31)32(39)28(46-34)16-22-21-12-10-9-11-20(21)13-14-25(22)45-18-29(38)43-7-2/h9-17,31H,6-8,18H2,1-5H3/b28-16+/t31-/m0/s1.

What are the key properties of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 709.62 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126097038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).