2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione

C20H14F3N3O2S — CID 1482161

IUPAC2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)12-4-3-5-13(10-12)24-19-25-14(11-29-19)8-9-26-17(27)15-6-1-2-7-16(15)18(26)28/h1-7,10-11H,8-9H2,(H,24,25)
InChIKeyKMVHFUCVDZWXOZ-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.74
Rot. Bonds5

About 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 1482161) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione
PubChem CID1482161
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)12-4-3-5-13(10-12)24-19-25-14(11-29-19)8-9-26-17(27)15-6-1-2-7-16(15)18(26)28/h1-7,10-11H,8-9H2,(H,24,25)
InChIKeyKMVHFUCVDZWXOZ-UHFFFAOYSA-N
XLogP4.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide
CID 138111503
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781
N-(4-bromophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940674
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3336196
1-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 27377791
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940520
N-(3-chloro-4-fluorophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940704
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 135708635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione (CID 1482161) is 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1csc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KMVHFUCVDZWXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c21-20(22,23)12-4-3-5-13(10-12)24-19-25-14(11-29-19)8-9-26-17(27)15-6-1-2-7-16(15)18(26)28/h1-7,10-11H,8-9H2,(H,24,25).
What are the key properties of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 417.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1482161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).