ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H31N3O9S — CID 124553321

About ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124553321) has the molecular formula C31H31N3O9S and a molecular weight of 621.67 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124553321
• Molecular Formula: C31H31N3O9S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.18
• IUPAC Name: ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C31H31N3O9S/c1-7-42-22(35)15-33-19-12-10-9-11-18(19)24(28(33)36)27-29(37)34-25(17-13-20(39-4)26(41-6)21(14-17)40-5)23(30(38)43-8-2)16(3)32-31(34)44-27/h9-14,25H,7-8,15H2,1-6H3/b27-24+/t25-/m1/s1
• InChIKey: ZKIGFRYKIOVLTQ-HDTVGXICSA-N
• XLogP: 2.10
• TPSA: 134.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124553321) is ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is ZKIGFRYKIOVLTQ-HDTVGXICSA-N. The full InChI is InChI=1S/C31H31N3O9S/c1-7-42-22(35)15-33-19-12-10-9-11-18(19)24(28(33)36)27-29(37)34-25(17-13-20(39-4)26(41-6)21(14-17)40-5)23(30(38)43-8-2)16(3)32-31(34)44-27/h9-14,25H,7-8,15H2,1-6H3/b27-24+/t25-/m1/s1.

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

ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.67 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124553321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).