methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

C18H18N2O6S2 — CID 16936981

IUPACmethyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C18H18N2O6S2/c1-24-13-9-10-14(25-2)17-16(13)20(11-15(21)26-3)18(27-17)19-28(22,23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b19-18-
InChIKeyQKYKPEHVVOCCGF-HNENSFHCSA-N
MW422.48 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16936981) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID16936981
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namemethyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C18H18N2O6S2/c1-24-13-9-10-14(25-2)17-16(13)20(11-15(21)26-3)18(27-17)19-28(22,23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b19-18-
InChIKeyQKYKPEHVVOCCGF-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

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Related Compounds

ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849507
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892157
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16937681
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7590338
methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043344
methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848295
(NZ)-N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937204
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41340650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 16936981) is methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QKYKPEHVVOCCGF-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-24-13-9-10-14(25-2)17-16(13)20(11-15(21)26-3)18(27-17)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)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-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)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16936981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).