2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile

C17H10F3N5O3S — CID 151265468

About 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile

2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile (PubChem CID 151265468) has the molecular formula C17H10F3N5O3S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile.

Molecular Properties

• Compound Name: 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
• PubChem CID: 151265468
• Molecular Formula: C17H10F3N5O3S
• Molecular Weight: 421.36 g/mol
• Exact Mass: 421.05
• IUPAC Name: 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(C#N)C(O)C#N)c3c2)c1=O
• InChI: InChI=1S/C17H10F3N5O3S/c1-24-13(17(18,19)20)5-14(27)25(16(24)28)8-2-3-12-9(4-8)15(23-29-12)10(6-21)11(26)7-22/h2-5,10-11,26H,1H3
• InChIKey: NVFYKVAFKVEXBM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 124.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.36
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile (CID 151265468) is 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile.

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

The canonical SMILES for 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(C#N)C(O)C#N)c3c2)c1=O.

What is the InChIKey of 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile?

The InChIKey is NVFYKVAFKVEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O3S/c1-24-13(17(18,19)20)5-14(27)25(16(24)28)8-2-3-12-9(4-8)15(23-29-12)10(6-21)11(26)7-22/h2-5,10-11,26H,1H3.

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

2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile has a molecular weight of 421.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile is sourced from PubChem (CID 151265468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).