methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate

C20H18ClFN2O3S2 — CID 25406532

IUPACmethyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H18ClFN2O3S2/c1-27-19(26)12-24-16-9-4-13(21)11-17(16)29-20(24)23-18(25)3-2-10-28-15-7-5-14(22)6-8-15/h4-9,11H,2-3,10,12H2,1H3/b23-20-
InChIKeyOHMYVMSONDOAQZ-ATJXCDBQSA-N
MW452.96 g/mol
LogP4.67
Rot. Bonds7

About methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 25406532) has the molecular formula C20H18ClFN2O3S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID25406532
Molecular FormulaC20H18ClFN2O3S2
Molecular Weight452.96 g/mol
Exact Mass452.04
IUPAC Namemethyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H18ClFN2O3S2/c1-27-19(26)12-24-16-9-4-13(21)11-17(16)29-20(24)23-18(25)3-2-10-28-15-7-5-14(22)6-8-15/h4-9,11H,2-3,10,12H2,1H3/b23-20-
InChIKeyOHMYVMSONDOAQZ-ATJXCDBQSA-N
XLogP4.67
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 25406532) is methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OHMYVMSONDOAQZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S2/c1-27-19(26)12-24-16-9-4-13(21)11-17(16)29-20(24)23-18(25)3-2-10-28-15-7-5-14(22)6-8-15/h4-9,11H,2-3,10,12H2,1H3/b23-20-.
What are the key properties of methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 452.96 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).