[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H13FN2O3S — CID 2596577

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1F
InChIInChI=1S/C17H13FN2O3S/c1-10-2-4-12(7-13(10)18)20-16(21)8-23-17(22)11-3-5-14-15(6-11)24-9-19-14/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyNORXDIMTTFDFGH-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.54
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596577) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596577
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1F
InChIInChI=1S/C17H13FN2O3S/c1-10-2-4-12(7-13(10)18)20-16(21)8-23-17(22)11-3-5-14-15(6-11)24-9-19-14/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyNORXDIMTTFDFGH-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.54
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-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365417
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596577) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is NORXDIMTTFDFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-10-2-4-12(7-13(10)18)20-16(21)8-23-17(22)11-3-5-14-15(6-11)24-9-19-14/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).