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

C20H19FN2O3S2 — CID 25406084

IUPACmethyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C20H19FN2O3S2/c1-26-19(25)13-23-16-10-9-14(21)12-17(16)28-20(23)22-18(24)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b22-20-
InChIKeyALNHXTDBWABEOX-XDOYNYLZSA-N
MW418.52 g/mol
LogP4.01
Rot. Bonds7

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

methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 25406084) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID25406084
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Namemethyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C20H19FN2O3S2/c1-26-19(25)13-23-16-10-9-14(21)12-17(16)28-20(23)22-18(24)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b22-20-
InChIKeyALNHXTDBWABEOX-XDOYNYLZSA-N
XLogP4.01
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406071
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697712
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 25406084) is methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ALNHXTDBWABEOX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-26-19(25)13-23-16-10-9-14(21)12-17(16)28-20(23)22-18(24)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b22-20-.
What are the key properties of methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 418.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).