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

C20H19FN2O5S2 — CID 41126928

IUPACmethyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(CC(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1
InChIInChI=1S/C20H19FN2O5S2/c1-3-30(26,27)15-7-4-13(5-8-15)10-18(24)22-20-23(12-19(25)28-2)16-9-6-14(21)11-17(16)29-20/h4-9,11H,3,10,12H2,1-2H3/b22-20-
InChIKeyVQZVZZURSFCYHR-XDOYNYLZSA-N
MW450.51 g/mol
LogP2.48
Rot. Bonds6

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

methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 41126928) has the molecular formula C20H19FN2O5S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID41126928
Molecular FormulaC20H19FN2O5S2
Molecular Weight450.51 g/mol
Exact Mass450.07
IUPAC Namemethyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(CC(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1
InChIInChI=1S/C20H19FN2O5S2/c1-3-30(26,27)15-7-4-13(5-8-15)10-18(24)22-20-23(12-19(25)28-2)16-9-6-14(21)11-17(16)29-20/h4-9,11H,3,10,12H2,1-2H3/b22-20-
InChIKeyVQZVZZURSFCYHR-XDOYNYLZSA-N
XLogP2.48
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453
methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838217
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 41126928) is methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCS(=O)(=O)c1ccc(CC(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VQZVZZURSFCYHR-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O5S2/c1-3-30(26,27)15-7-4-13(5-8-15)10-18(24)22-20-23(12-19(25)28-2)16-9-6-14(21)11-17(16)29-20/h4-9,11H,3,10,12H2,1-2H3/b22-20-.
What are the key properties of methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 450.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41126928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).