ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C21H21FN2O3S2 — CID 42525173

IUPACethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2O3S2/c1-3-27-20(26)13-24-17-10-7-15(22)12-18(17)29-21(24)23-19(25)11-14-5-8-16(9-6-14)28-4-2/h5-10,12H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyJUPPHAKVCROPOY-LNVKXUELSA-N
MW432.54 g/mol
LogP4.19
Rot. Bonds7

About ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 42525173) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID42525173
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Nameethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2O3S2/c1-3-27-20(26)13-24-17-10-7-15(22)12-18(17)29-21(24)23-19(25)11-14-5-8-16(9-6-14)28-4-2/h5-10,12H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyJUPPHAKVCROPOY-LNVKXUELSA-N
XLogP4.19
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453
ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525125
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
ethyl 2-[6-fluoro-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940418
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 42525173) is ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JUPPHAKVCROPOY-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-3-27-20(26)13-24-17-10-7-15(22)12-18(17)29-21(24)23-19(25)11-14-5-8-16(9-6-14)28-4-2/h5-10,12H,3-4,11,13H2,1-2H3/b23-21-.
What are the key properties of ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42525173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).