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

C20H15BrF3N3O2S — CID 138111503

IUPAC2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1CCc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F3N3O2S.BrH/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);1H
InChIKeyKLJKAECZRBIVBL-UHFFFAOYSA-N
MW498.32 g/mol
LogP5.32
Rot. Bonds5

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

2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide (PubChem CID 138111503) has the molecular formula C20H15BrF3N3O2S and a molecular weight of 498.32 g/mol. Its IUPAC name is 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide
PubChem CID138111503
Molecular FormulaC20H15BrF3N3O2S
Molecular Weight498.32 g/mol
Exact Mass497.00
IUPAC Name2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1CCc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F3N3O2S.BrH/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);1H
InChIKeyKLJKAECZRBIVBL-UHFFFAOYSA-N
XLogP5.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 55.32
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
CID 1482161
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
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
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
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;hydrobromide?
The IUPAC name of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide (CID 138111503) is 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide is Br.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;hydrobromide?
The InChIKey is KLJKAECZRBIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S.BrH/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);1H.
What are the key properties of 2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide?
2-[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 498.32 g/mol, XLogP of 5.32, 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;hydrobromide is sourced from PubChem (CID 138111503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).