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

C27H23N3O6S — CID 3126638

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

ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3126638) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3126638
• Molecular Formula: C27H23N3O6S
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.13
• IUPAC Name: ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2C1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C27H23N3O6S/c1-5-35-26(34)20-14(2)28-27-30(22(20)16-10-12-17(13-11-16)36-15(3)31)25(33)23(37-27)21-18-8-6-7-9-19(18)29(4)24(21)32/h6-13,22H,5H2,1-4H3/b23-21-
• InChIKey: FVHQYDTXFYXEAA-LNVKXUELSA-N
• XLogP: 2.07
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3126638) is ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2C1c1ccc(OC(C)=O)cc1.

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

The InChIKey is FVHQYDTXFYXEAA-LNVKXUELSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-5-35-26(34)20-14(2)28-27-30(22(20)16-10-12-17(13-11-16)36-15(3)31)25(33)23(37-27)21-18-8-6-7-9-19(18)29(4)24(21)32/h6-13,22H,5H2,1-4H3/b23-21-.

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

ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-acetyloxyphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3126638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).