propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H34N4O5S — CID 126156645

About propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126156645) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126156645
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1
• InChI: InChI=1S/C33H34N4O5S/c1-20(2)42-32(40)29-21(3)34-33-37(30(29)22-10-9-11-24(16-22)41-4)31(39)27(43-33)17-23-18-36(26-13-6-5-12-25(23)26)19-28(38)35-14-7-8-15-35/h5-6,9-13,16-18,20,30H,7-8,14-15,19H2,1-4H3/b27-17-/t30-/m0/s1
• InChIKey: BHHUYZUSJISAIH-OGEXXFCLSA-N
• XLogP: 3.77
• TPSA: 95.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126156645) is propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1.

What is the InChIKey of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BHHUYZUSJISAIH-OGEXXFCLSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-20(2)42-32(40)29-21(3)34-33-37(30(29)22-10-9-11-24(16-22)41-4)31(39)27(43-33)17-23-18-36(26-13-6-5-12-25(23)26)19-28(38)35-14-7-8-15-35/h5-6,9-13,16-18,20,30H,7-8,14-15,19H2,1-4H3/b27-17-/t30-/m0/s1.

What are the key properties of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.73 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126156645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).