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

C28H23N3O6S — CID 117069173

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

ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069173) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069173
• Molecular Formula: C28H23N3O6S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2C1/C=C\c1ccccc1
• InChI: InChI=1S/C28H23N3O6S/c1-4-36-27(35)22-16(2)29-28-30(21(22)15-14-18-10-6-5-7-11-18)26(34)24(38-28)23-19-12-8-9-13-20(19)31(25(23)33)37-17(3)32/h5-15,21H,4H2,1-3H3/b15-14-,24-23-
• InChIKey: YYESEHPWKDQTGT-RXVOPHRDSA-N
• XLogP: 2.66
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069173) is ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2C1/C=C\c1ccccc1.

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

The InChIKey is YYESEHPWKDQTGT-RXVOPHRDSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-4-36-27(35)22-16(2)29-28-30(21(22)15-14-18-10-6-5-7-11-18)26(34)24(38-28)23-19-12-8-9-13-20(19)31(25(23)33)37-17(3)32/h5-15,21H,4H2,1-3H3/b15-14-,24-23-.

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

ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1-acetyloxy-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).