ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O5S — CID 126117357

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

ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117357) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117357
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1
• InChI: InChI=1S/C28H27N3O5S/c1-5-8-20-22(27(34)36-6-2)23(16-9-7-10-17(14-16)35-4)31-26(33)24(37-28(31)30-20)21-18-13-15(3)11-12-19(18)29-25(21)32/h7,9-14,23H,5-6,8H2,1-4H3,(H,29,32)/b24-21-/t23-/m0/s1
• InChIKey: ATBOWQMHFJDLQR-HHUUSFLGSA-N
• XLogP: 3.22
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117357) is ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1.

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

The InChIKey is ATBOWQMHFJDLQR-HHUUSFLGSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-5-8-20-22(27(34)36-6-2)23(16-9-7-10-17(14-16)35-4)31-26(33)24(37-28(31)30-20)21-18-13-15(3)11-12-19(18)29-25(21)32/h7,9-14,23H,5-6,8H2,1-4H3,(H,29,32)/b24-21-/t23-/m0/s1.

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

ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).