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

C19H16F3N5O4S — CID 20634239

IUPAC3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILES[H]/N=C1\N(O)C(=O)C(c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)C1(C)C
InChIInChI=1S/C19H16F3N5O4S/c1-18(2)13(15(29)27(31)16(18)23)14-9-6-8(4-5-10(9)32-24-14)26-12(28)7-11(19(20,21)22)25(3)17(26)30/h4-7,13,23,31H,1-3H3/b23-16-
InChIKeyUIJGQHJKBZNXSP-KQWNVCNZSA-N
MW467.43 g/mol
LogP2.48
Rot. Bonds2

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

3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634239) has the molecular formula C19H16F3N5O4S and a molecular weight of 467.43 g/mol. Its IUPAC name is 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634239
Molecular FormulaC19H16F3N5O4S
Molecular Weight467.43 g/mol
Exact Mass467.09
IUPAC Name3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILES[H]/N=C1\N(O)C(=O)C(c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)C1(C)C
InChIInChI=1S/C19H16F3N5O4S/c1-18(2)13(15(29)27(31)16(18)23)14-9-6-8(4-5-10(9)32-24-14)26-12(28)7-11(19(20,21)22)25(3)17(26)30/h4-7,13,23,31H,1-3H3/b23-16-
InChIKeyUIJGQHJKBZNXSP-KQWNVCNZSA-N
XLogP2.48
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634239) is 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is [H]/N=C1\N(O)C(=O)C(c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)C1(C)C.
What is the InChIKey of 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is UIJGQHJKBZNXSP-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H16F3N5O4S/c1-18(2)13(15(29)27(31)16(18)23)14-9-6-8(4-5-10(9)32-24-14)26-12(28)7-11(19(20,21)22)25(3)17(26)30/h4-7,13,23,31H,1-3H3/b23-16-.
What are the key properties of 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 467.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).