2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

C19H12F3N3O3S — CID 1329268

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)11-2-1-3-12(9-11)23-17(28)10-4-5-13-14(8-10)29-18(24-13)25-15(26)6-7-16(25)27/h1-5,8-9H,6-7H2,(H,23,28)
InChIKeyYEYDYIJRNDRBMD-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.22
Rot. Bonds3

About 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 1329268) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID1329268
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)11-2-1-3-12(9-11)23-17(28)10-4-5-13-14(8-10)29-18(24-13)25-15(26)6-7-16(25)27/h1-5,8-9H,6-7H2,(H,23,28)
InChIKeyYEYDYIJRNDRBMD-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 1329268) is 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is YEYDYIJRNDRBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/c20-19(21,22)11-2-1-3-12(9-11)23-17(28)10-4-5-13-14(8-10)29-18(24-13)25-15(26)6-7-16(25)27/h1-5,8-9H,6-7H2,(H,23,28).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 1329268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).