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

C29H18F3N5O5S — CID 18804638

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

[2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 18804638) has the molecular formula C29H18F3N5O5S and a molecular weight of 605.55 g/mol. Its IUPAC name is [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 18804638
• Molecular Formula: C29H18F3N5O5S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.10
• IUPAC Name: [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[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)Nc4cccc(C(F)(F)F)c4)c4ccccc43)c(=O)n2n1
• InChI: InChI=1S/C29H18F3N5O5S/c1-15(38)42-21-12-5-3-10-19(21)25-34-28-37(35-25)27(41)24(43-28)23-18-9-2-4-11-20(18)36(26(23)40)14-22(39)33-17-8-6-7-16(13-17)29(30,31)32/h2-13H,14H2,1H3,(H,33,39)/b24-23-
• InChIKey: CMCLMFOLYPDLIO-VHXPQNKSSA-N
• XLogP: 3.67
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	3.67
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)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 18804638) is [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

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

The canonical SMILES for [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[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)Nc4cccc(C(F)(F)F)c4)c4ccccc43)c(=O)n2n1.

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

The InChIKey is CMCLMFOLYPDLIO-VHXPQNKSSA-N. The full InChI is InChI=1S/C29H18F3N5O5S/c1-15(38)42-21-12-5-3-10-19(21)25-34-28-37(35-25)27(41)24(43-28)23-18-9-2-4-11-20(18)36(26(23)40)14-22(39)33-17-8-6-7-16(13-17)29(30,31)32/h2-13H,14H2,1H3,(H,33,39)/b24-23-.

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

[2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 605.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 18804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).