ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31N3O4S — CID 126122539

About ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126122539) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126122539
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C30H31N3O4S/c1-6-10-21-24(29(36)37-7-2)25(19-15-13-18(14-16-19)17(3)4)33-28(35)26(38-30(33)31-21)23-20-11-8-9-12-22(20)32(5)27(23)34/h8-9,11-17,25H,6-7,10H2,1-5H3/b26-23-/t25-/m1/s1
• InChIKey: JSGNMMVLKMACTJ-SPICPHANSA-N
• XLogP: 4.05
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126122539) is ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JSGNMMVLKMACTJ-SPICPHANSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-6-10-21-24(29(36)37-7-2)25(19-15-13-18(14-16-19)17(3)4)33-28(35)26(38-30(33)31-21)23-20-11-8-9-12-22(20)32(5)27(23)34/h8-9,11-17,25H,6-7,10H2,1-5H3/b26-23-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126122539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).