ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate

C17H15FN2O4S2 — CID 40849384

IUPACethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O4S2/c1-2-24-16(21)11-20-14-9-8-12(18)10-15(14)25-17(20)19-26(22,23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyBGYHILRHDFPKRL-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 40849384) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID40849384
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Nameethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O4S2/c1-2-24-16(21)11-20-14-9-8-12(18)10-15(14)25-17(20)19-26(22,23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyBGYHILRHDFPKRL-UHFFFAOYSA-N
XLogP2.69
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
(NZ)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16936963
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 40849384) is ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BGYHILRHDFPKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-2-24-16(21)11-20-14-9-8-12(18)10-15(14)25-17(20)19-26(22,23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 394.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40849384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).