ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O5S — CID 126128534

About ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126128534) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126128534
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C34H31N3O5S/c1-4-13-24-28(33(40)42-5-2)29(23-17-10-12-19-26(23)41-3)37-32(39)30(43-34(37)35-24)27-22-16-9-11-18-25(22)36(31(27)38)20-21-14-7-6-8-15-21/h6-12,14-19,29H,4-5,13,20H2,1-3H3/b30-27-/t29-/m1/s1
• InChIKey: ZDYKQJXIQKEYEU-FQPNBFGOSA-N
• XLogP: 4.50
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126128534) is ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZDYKQJXIQKEYEU-FQPNBFGOSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-4-13-24-28(33(40)42-5-2)29(23-17-10-12-19-26(23)41-3)37-32(39)30(43-34(37)35-24)27-22-16-9-11-18-25(22)36(31(27)38)20-21-14-7-6-8-15-21/h6-12,14-19,29H,4-5,13,20H2,1-3H3/b30-27-/t29-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.71 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126128534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).