6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C33H29N5O4S — CID 3487788

About 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3487788) has the molecular formula C33H29N5O4S and a molecular weight of 591.69 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3487788
• Molecular Formula: C33H29N5O4S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.19
• IUPAC Name: 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1C
• InChI: InChI=1S/C33H29N5O4S/c1-4-16-42-28-15-12-23(17-21(28)2)30-24(20-37(36-30)25-8-6-5-7-9-25)19-29-32(40)38-33(43-29)34-31(39)27(35-38)18-22-10-13-26(41-3)14-11-22/h5-15,17,19-20H,4,16,18H2,1-3H3
• InChIKey: LAHLEXNIYSXPAZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3487788) is 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1C.

What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is LAHLEXNIYSXPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S/c1-4-16-42-28-15-12-23(17-21(28)2)30-24(20-37(36-30)25-8-6-5-7-9-25)19-29-32(40)38-33(43-29)34-31(39)27(35-38)18-22-10-13-26(41-3)14-11-22/h5-15,17,19-20H,4,16,18H2,1-3H3.

What are the key properties of 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 591.69 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3487788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).