ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

C17H14BrFN2O4S2 — CID 16937893

IUPACethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H14BrFN2O4S2/c1-2-25-16(22)10-21-14-8-3-11(18)9-15(14)26-17(21)20-27(23,24)13-6-4-12(19)5-7-13/h3-9H,2,10H2,1H3/b20-17-
InChIKeyCZYCWATVGUFEKT-JZJYNLBNSA-N
MW473.35 g/mol
LogP3.46
Rot. Bonds5

About ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937893) has the molecular formula C17H14BrFN2O4S2 and a molecular weight of 473.35 g/mol. Its IUPAC name is ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID16937893
Molecular FormulaC17H14BrFN2O4S2
Molecular Weight473.35 g/mol
Exact Mass471.96
IUPAC Nameethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H14BrFN2O4S2/c1-2-25-16(22)10-21-14-8-3-11(18)9-15(14)26-17(21)20-27(23,24)13-6-4-12(19)5-7-13/h3-9H,2,10H2,1H3/b20-17-
InChIKeyCZYCWATVGUFEKT-JZJYNLBNSA-N
XLogP3.46
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
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-[(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-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 16937893) is ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CZYCWATVGUFEKT-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14BrFN2O4S2/c1-2-25-16(22)10-21-14-8-3-11(18)9-15(14)26-17(21)20-27(23,24)13-6-4-12(19)5-7-13/h3-9H,2,10H2,1H3/b20-17-.
What are the key properties of ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 473.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).