1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C17H15FN2O4S2 — CID 7848545

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S2/c1-20(26(22,23)13-8-6-12(18)7-9-13)10-17(21)24-11-16-19-14-4-2-3-5-15(14)25-16/h2-9H,10-11H2,1H3
InChIKeyQJWQNSAVOYEHIW-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.80
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7848545) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7848545
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S2/c1-20(26(22,23)13-8-6-12(18)7-9-13)10-17(21)24-11-16-19-14-4-2-3-5-15(14)25-16/h2-9H,10-11H2,1H3
InChIKeyQJWQNSAVOYEHIW-UHFFFAOYSA-N
XLogP2.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
2-(6-Morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile
CID 2339162
4-[(2-Methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
CID 2226223
N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]glycine
CID 3239623
1,3-Benzothiazol-2-ylmethyl acetate
CID 2304534
2-(Methylthio)-6-(4-morpholinylsulfonyl)-1,3-benzothiazole
CID 847943
2-[3-(4-Morpholinylsulfonyl)phenyl]-1,3-benzothiazole
CID 1526383
Ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
CID 2316940
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
(Z)-methyl 2-(2-((benzo[d]thiazole-2-carbonyl)imino)-6-sulfamoylbenzo[d]thiazol-3(2H)-yl)acetate
CID 3686297
Ethyl 2-[(4-aminophenyl)sulfonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 162667952

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7848545) is 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is QJWQNSAVOYEHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-20(26(22,23)13-8-6-12(18)7-9-13)10-17(21)24-11-16-19-14-4-2-3-5-15(14)25-16/h2-9H,10-11H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 394.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7848545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).