(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H25FN4O3S — CID 23430930

About (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23430930) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 23430930
• Molecular Formula: C30H25FN4O3S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.16
• IUPAC Name: (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)cc1
• InChI: InChI=1S/C30H25FN4O3S/c1-2-3-6-17-38-22-15-11-20(12-16-22)27-32-30-35(33-27)29(37)26(39-30)25-23-7-4-5-8-24(23)34(28(25)36)18-19-9-13-21(31)14-10-19/h4-5,7-16H,2-3,6,17-18H2,1H3/b26-25-
• InChIKey: KFFKUSWJXDVHIT-QPLCGJKRSA-N
• XLogP: 4.99
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 23430930) is (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)cc1.

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

The InChIKey is KFFKUSWJXDVHIT-QPLCGJKRSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c1-2-3-6-17-38-22-15-11-20(12-16-22)27-32-30-35(33-27)29(37)26(39-30)25-23-7-4-5-8-24(23)34(28(25)36)18-19-9-13-21(31)14-10-19/h4-5,7-16H,2-3,6,17-18H2,1H3/b26-25-.

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

(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 540.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23430930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).