ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O6S — CID 126155619

About ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126155619) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126155619
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H29N3O6S/c1-7-38-28(35)22-16(4)30-29-32(24(22)17-12-13-20(36-5)21(14-17)37-6)27(34)25(39-29)23-18-10-8-9-11-19(18)31(15(2)3)26(23)33/h8-15,24H,7H2,1-6H3/b25-23+/t24-/m0/s1
• InChIKey: BZTJJUYETOBVIW-NXLSWJSLSA-N
• XLogP: 2.94
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126155619) is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BZTJJUYETOBVIW-NXLSWJSLSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-7-38-28(35)22-16(4)30-29-32(24(22)17-12-13-20(36-5)21(14-17)37-6)27(34)25(39-29)23-18-10-8-9-11-19(18)31(15(2)3)26(23)33/h8-15,24H,7H2,1-6H3/b25-23+/t24-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126155619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).