propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O6S — CID 126118392

About propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126118392) has the molecular formula C34H31N3O6S and a molecular weight of 609.70 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126118392
• Molecular Formula: C34H31N3O6S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.19
• IUPAC Name: propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n32)c1
• InChI: InChI=1S/C34H31N3O6S/c1-19(2)43-33(40)27-20(3)35-34-37(29(27)24-17-22(41-4)15-16-26(24)42-5)32(39)30(44-34)28-23-13-9-10-14-25(23)36(31(28)38)18-21-11-7-6-8-12-21/h6-17,19,29H,18H2,1-5H3/b30-28+/t29-/m1/s1
• InChIKey: BQJYYJBCZNXYTH-WGGXKBPPSA-N
• XLogP: 4.12
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126118392) is propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n32)c1.

What is the InChIKey of propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BQJYYJBCZNXYTH-WGGXKBPPSA-N. The full InChI is InChI=1S/C34H31N3O6S/c1-19(2)43-33(40)27-20(3)35-34-37(29(27)24-17-22(41-4)15-16-26(24)42-5)32(39)30(44-34)28-23-13-9-10-14-25(23)36(31(28)38)18-21-11-7-6-8-12-21/h6-17,19,29H,18H2,1-5H3/b30-28+/t29-/m1/s1.

What are the key properties of propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126118392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).