[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate

C17H11F3N2O3S — CID 7190453

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)11-2-4-12(5-3-11)22-15(23)8-25-16(24)10-1-6-13-14(7-10)26-9-21-13/h1-7,9H,8H2,(H,22,23)
InChIKeyGSJCUJROUCJGEH-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.11
Rot. Bonds4

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190453) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190453
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)11-2-4-12(5-3-11)22-15(23)8-25-16(24)10-1-6-13-14(7-10)26-9-21-13/h1-7,9H,8H2,(H,22,23)
InChIKeyGSJCUJROUCJGEH-UHFFFAOYSA-N
XLogP4.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597009
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2092993
[2-(Benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107643
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338024
4-(Diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester
CID 2353548

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate (CID 7190453) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is GSJCUJROUCJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)11-2-4-12(5-3-11)22-15(23)8-25-16(24)10-1-6-13-14(7-10)26-9-21-13/h1-7,9H,8H2,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).