3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H11F3IN3O3S — CID 135970737

About 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 135970737) has the molecular formula C19H11F3IN3O3S and a molecular weight of 545.28 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 135970737
• Molecular Formula: C19H11F3IN3O3S
• Molecular Weight: 545.28 g/mol
• Exact Mass: 544.95
• IUPAC Name: 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4cc(I)ccc4O)c3c2)c1=O
• InChI: InChI=1S/C19H11F3IN3O3S/c1-25-15(19(20,21)22)8-16(28)26(18(25)29)10-3-5-14-12(7-10)17(24-30-14)11-6-9(23)2-4-13(11)27/h2-8,27H,1H3
• InChIKey: YWYFLVUKWPWHSU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.28
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 135970737) is 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4cc(I)ccc4O)c3c2)c1=O.

What is the InChIKey of 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is YWYFLVUKWPWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3IN3O3S/c1-25-15(19(20,21)22)8-16(28)26(18(25)29)10-3-5-14-12(7-10)17(24-30-14)11-6-9(23)2-4-13(11)27/h2-8,27H,1H3.

What are the key properties of 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 545.28 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-hydroxy-5-iodophenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135970737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).