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

C17H10F3N5O3S — CID 151265468

IUPAC2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(C#N)C(O)C#N)c3c2)c1=O
InChIInChI=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
InChIKeyNVFYKVAFKVEXBM-UHFFFAOYSA-N
MW421.36 g/mol
LogP1.66
Rot. Bonds3

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 Name2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
PubChem CID151265468
Molecular FormulaC17H10F3N5O3S
Molecular Weight421.36 g/mol
Exact Mass421.05
IUPAC Name2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(C#N)C(O)C#N)c3c2)c1=O
InChIInChI=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
InChIKeyNVFYKVAFKVEXBM-UHFFFAOYSA-N
XLogP1.66
TPSA124.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).