ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate

C18H15FN2O3S — CID 110825430

IUPACethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H15FN2O3S/c1-2-24-17(23)12-5-8-14-16(9-12)25-18(21-14)20-10-15(22)11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyOAHSLHIYCKVUCC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 110825430) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID110825430
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Nameethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H15FN2O3S/c1-2-24-17(23)12-5-8-14-16(9-12)25-18(21-14)20-10-15(22)11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyOAHSLHIYCKVUCC-UHFFFAOYSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825424
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825428
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825553
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate (CID 110825430) is ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NCC(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is OAHSLHIYCKVUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-2-24-17(23)12-5-8-14-16(9-12)25-18(21-14)20-10-15(22)11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 110825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).