methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C18H18N2O6S2 — CID 16937113

IUPACmethyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H18N2O6S2/c1-24-14-9-13-16(10-15(14)25-2)27-18(20(13)11-17(21)26-3)19-28(22,23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b19-18-
InChIKeyZOVWBJAEFLWPBB-HNENSFHCSA-N
MW422.48 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937113) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID16937113
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namemethyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H18N2O6S2/c1-24-14-9-13-16(10-15(14)25-2)27-18(20(13)11-17(21)26-3)19-28(22,23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b19-18-
InChIKeyZOVWBJAEFLWPBB-HNENSFHCSA-N
XLogP2.18
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16936981
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979487
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005130
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16937533
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 16937113) is methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZOVWBJAEFLWPBB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-24-14-9-13-16(10-15(14)25-2)27-18(20(13)11-17(21)26-3)19-28(22,23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b19-18-.
What are the key properties of methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 422.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).