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

C26H21N3O6S — CID 126124764

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

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126124764) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126124764
• Molecular Formula: C26H21N3O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.12
• IUPAC Name: ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21N3O6S/c1-4-33-25(32)19-13(2)27-26-29(21(19)14-9-10-17-18(11-14)35-12-34-17)24(31)22(36-26)20-15-7-5-6-8-16(15)28(3)23(20)30/h5-11,21H,4,12H2,1-3H3/b22-20-/t21-/m0/s1
• InChIKey: QFGSZUACUNKQQL-AGGMBTAESA-N
• XLogP: 1.87
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126124764) is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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,5S)-5-(1,3-benzodioxol-5-yl)-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,5S)-5-(1,3-benzodioxol-5-yl)-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)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is QFGSZUACUNKQQL-AGGMBTAESA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-4-33-25(32)19-13(2)27-26-29(21(19)14-9-10-17-18(11-14)35-12-34-17)24(31)22(36-26)20-15-7-5-6-8-16(15)28(3)23(20)30/h5-11,21H,4,12H2,1-3H3/b22-20-/t21-/m0/s1.

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

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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 503.54 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-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 126124764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).