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

C27H17FN4O4S — CID 18804634

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

[2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 18804634) has the molecular formula C27H17FN4O4S and a molecular weight of 512.52 g/mol. Its IUPAC name is [2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 18804634
• Molecular Formula: C27H17FN4O4S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.10
• IUPAC Name: [2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-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(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2n1
• InChI: InChI=1S/C27H17FN4O4S/c1-15(33)36-21-9-5-3-7-19(21)24-29-27-32(30-24)26(35)23(37-27)22-18-6-2-4-8-20(18)31(25(22)34)14-16-10-12-17(28)13-11-16/h2-13H,14H2,1H3/b23-22-
• InChIKey: GNQWVSJGUYLMGF-FCQUAONHSA-N
• XLogP: 3.35
• TPSA: 93.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 18804634) is [2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2n1.

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

The InChIKey is GNQWVSJGUYLMGF-FCQUAONHSA-N. The full InChI is InChI=1S/C27H17FN4O4S/c1-15(33)36-21-9-5-3-7-19(21)24-29-27-32(30-24)26(35)23(37-27)22-18-6-2-4-8-20(18)31(25(22)34)14-16-10-12-17(28)13-11-16/h2-13H,14H2,1H3/b23-22-.

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

[2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-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 512.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-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 18804634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).