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

C17H15BrN2O4S2 — CID 16937248

IUPACmethyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O4S2/c1-11-3-6-13(7-4-11)26(22,23)19-17-20(10-16(21)24-2)14-8-5-12(18)9-15(14)25-17/h3-9H,10H2,1-2H3/b19-17-
InChIKeyAGLFAKZJKOUDJI-ZPHPHTNESA-N
MW455.36 g/mol
LogP3.24
Rot. Bonds4

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

methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937248) has the molecular formula C17H15BrN2O4S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID16937248
Molecular FormulaC17H15BrN2O4S2
Molecular Weight455.36 g/mol
Exact Mass453.97
IUPAC Namemethyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O4S2/c1-11-3-6-13(7-4-11)26(22,23)19-17-20(10-16(21)24-2)14-8-5-12(18)9-15(14)25-17/h3-9H,10H2,1-2H3/b19-17-
InChIKeyAGLFAKZJKOUDJI-ZPHPHTNESA-N
XLogP3.24
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-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-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40849629
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16937533
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 16937248) is methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AGLFAKZJKOUDJI-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15BrN2O4S2/c1-11-3-6-13(7-4-11)26(22,23)19-17-20(10-16(21)24-2)14-8-5-12(18)9-15(14)25-17/h3-9H,10H2,1-2H3/b19-17-.
What are the key properties of methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 455.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).