ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

C32H23N5O6S — CID 18804694

About ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (PubChem CID 18804694) has the molecular formula C32H23N5O6S and a molecular weight of 605.63 g/mol. Its IUPAC name is ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
• PubChem CID: 18804694
• Molecular Formula: C32H23N5O6S
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.14
• IUPAC Name: ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc(-c5oc6ccccc6c5C)nn4c3=O)c3ccccc32)cc1
• InChI: InChI=1S/C32H23N5O6S/c1-3-42-31(41)18-12-14-19(15-13-18)33-24(38)16-36-22-10-6-4-9-21(22)25(29(36)39)27-30(40)37-32(44-27)34-28(35-37)26-17(2)20-8-5-7-11-23(20)43-26/h4-15H,3,16H2,1-2H3,(H,33,38)/b27-25-
• InChIKey: CYAJGPAQNLQMOZ-RFBIWTDZSA-N
• XLogP: 3.95
• TPSA: 136.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (CID 18804694) is ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc(-c5oc6ccccc6c5C)nn4c3=O)c3ccccc32)cc1.

What is the InChIKey of ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The InChIKey is CYAJGPAQNLQMOZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C32H23N5O6S/c1-3-42-31(41)18-12-14-19(15-13-18)33-24(38)16-36-22-10-6-4-9-21(22)25(29(36)39)27-30(40)37-32(44-27)34-28(35-37)26-17(2)20-8-5-7-11-23(20)43-26/h4-15H,3,16H2,1-2H3,(H,33,38)/b27-25-.

What are the key properties of ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate has a molecular weight of 605.63 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18804694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).