ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H21N3O6S — CID 2720208

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2720208) has the molecular formula C30H21N3O6S and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2720208
• Molecular Formula: C30H21N3O6S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.12
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H21N3O6S/c1-2-37-29(36)23-24(16-8-4-3-5-9-16)32-30-33(25(23)17-12-13-20-21(14-17)39-15-38-20)28(35)26(40-30)22-18-10-6-7-11-19(18)31-27(22)34/h3-14,25H,2,15H2,1H3,(H,31,34)/b26-22+/t25-/m0/s1
• InChIKey: WBDOVCLYGHGNKE-ZIIZBSPPSA-N
• XLogP: 2.99
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2720208) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is WBDOVCLYGHGNKE-ZIIZBSPPSA-N. The full InChI is InChI=1S/C30H21N3O6S/c1-2-37-29(36)23-24(16-8-4-3-5-9-16)32-30-33(25(23)17-12-13-20-21(14-17)39-15-38-20)28(35)26(40-30)22-18-10-6-7-11-19(18)31-27(22)34/h3-14,25H,2,15H2,1H3,(H,31,34)/b26-22+/t25-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2720208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).