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

C28H21FN4O3S — CID 2005761

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

(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2005761) has the molecular formula C28H21FN4O3S and a molecular weight of 512.57 g/mol. Its IUPAC name is (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 2005761
• Molecular Formula: C28H21FN4O3S
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.13
• IUPAC Name: (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1
• InChI: InChI=1S/C28H21FN4O3S/c1-2-15-36-19-13-11-17(12-14-19)25-30-28-33(31-25)27(35)24(37-28)23-20-8-4-6-10-22(20)32(26(23)34)16-18-7-3-5-9-21(18)29/h3-14H,2,15-16H2,1H3/b24-23-
• InChIKey: LBWNUSYPWCBJGE-VHXPQNKSSA-N
• XLogP: 4.21
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2005761) is (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1.

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

The InChIKey is LBWNUSYPWCBJGE-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H21FN4O3S/c1-2-15-36-19-13-11-17(12-14-19)25-30-28-33(31-25)27(35)24(37-28)23-20-8-4-6-10-22(20)32(26(23)34)16-18-7-3-5-9-21(18)29/h3-14H,2,15-16H2,1H3/b24-23-.

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

(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 512.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2005761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).