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

C29H27N3O6S — CID 126393890

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

ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126393890) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126393890
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C29H27N3O6S/c1-6-14-31-20-11-9-8-10-18(20)23(26(31)33)25-27(34)32-24(19-13-12-17(36-4)15-21(19)37-5)22(28(35)38-7-2)16(3)30-29(32)39-25/h6,8-13,15,24H,1,7,14H2,2-5H3/b25-23+/t24-/m0/s1
• InChIKey: PSRSDTZRKFTHOQ-NXLSWJSLSA-N
• XLogP: 2.72
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126393890) is ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is PSRSDTZRKFTHOQ-NXLSWJSLSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-6-14-31-20-11-9-8-10-18(20)23(26(31)33)25-27(34)32-24(19-13-12-17(36-4)15-21(19)37-5)22(28(35)38-7-2)16(3)30-29(32)39-25/h6,8-13,15,24H,1,7,14H2,2-5H3/b25-23+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).