1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

C21H23F3N4O2S — CID 58031507

IUPAC1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESC/C(=C\C(=O)c1sc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)nc1C)N(C)C
InChIInChI=1S/C21H23F3N4O2S/c1-13(26(3)4)11-17(29)18-14(2)25-19(31-18)28-10-9-27(20(28)30)12-15-5-7-16(8-6-15)21(22,23)24/h5-8,11H,9-10,12H2,1-4H3/b13-11+
InChIKeyKAIJZVJOYJHYQW-ACCUITESSA-N
MW452.50 g/mol
LogP4.56
Rot. Bonds6

About 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one (PubChem CID 58031507) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
PubChem CID58031507
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESC/C(=C\C(=O)c1sc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)nc1C)N(C)C
InChIInChI=1S/C21H23F3N4O2S/c1-13(26(3)4)11-17(29)18-14(2)25-19(31-18)28-10-9-27(20(28)30)12-15-5-7-16(8-6-15)21(22,23)24/h5-8,11H,9-10,12H2,1-4H3/b13-11+
InChIKeyKAIJZVJOYJHYQW-ACCUITESSA-N
XLogP4.56
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one (CID 58031507) is 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one is C/C(=C\C(=O)c1sc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)nc1C)N(C)C.
What is the InChIKey of 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The InChIKey is KAIJZVJOYJHYQW-ACCUITESSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-13(26(3)4)11-17(29)18-14(2)25-19(31-18)28-10-9-27(20(28)30)12-15-5-7-16(8-6-15)21(22,23)24/h5-8,11H,9-10,12H2,1-4H3/b13-11+.
What are the key properties of 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 452.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-3-(dimethylamino)but-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 58031507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).