5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H19ClN4O4S — CID 3337300

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

5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3337300) has the molecular formula C27H19ClN4O4S and a molecular weight of 530.99 g/mol. Its IUPAC name is 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3337300
• Molecular Formula: C27H19ClN4O4S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.08
• IUPAC Name: 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n3n2)cc1OC
• InChI: InChI=1S/C27H19ClN4O4S/c1-35-20-12-11-15(13-21(20)36-2)24-29-27-32(30-24)26(34)23(37-27)22-17-8-4-6-10-19(17)31(25(22)33)14-16-7-3-5-9-18(16)28/h3-13H,14H2,1-2H3
• InChIKey: COWRKIFCPIYCAP-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3337300) is 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n3n2)cc1OC.

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

The InChIKey is COWRKIFCPIYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O4S/c1-35-20-12-11-15(13-21(20)36-2)24-29-27-32(30-24)26(34)23(37-27)22-17-8-4-6-10-19(17)31(25(22)33)14-16-7-3-5-9-18(16)28/h3-13H,14H2,1-2H3.

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

5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 530.99 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3337300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).