[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C28H19N5O5S — CID 18804635

About [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 18804635) has the molecular formula C28H19N5O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 18804635
• Molecular Formula: C28H19N5O5S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.11
• IUPAC Name: [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1nc2s/c(=C3\C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)c(=O)n2n1
• InChI: InChI=1S/C28H19N5O5S/c1-16(34)38-21-14-8-6-12-19(21)25-30-28-33(31-25)27(37)24(39-28)23-18-11-5-7-13-20(18)32(26(23)36)15-22(35)29-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,29,35)/b24-23-
• InChIKey: IEWWMNSZDNUYQG-VHXPQNKSSA-N
• XLogP: 2.65
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
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 [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 18804635) is [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

What is the SMILES notation for [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The canonical SMILES for [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2s/c(=C3\C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)c(=O)n2n1.

What is the InChIKey of [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The InChIKey is IEWWMNSZDNUYQG-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H19N5O5S/c1-16(34)38-21-14-8-6-12-19(21)25-30-28-33(31-25)27(37)24(39-28)23-18-11-5-7-13-20(18)32(26(23)36)15-22(35)29-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,29,35)/b24-23-.

What are the key properties of [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 537.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 18804635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).