ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate

C18H18N2O5S2 — CID 40849387

IUPACethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(OC)ccc21
InChIInChI=1S/C18H18N2O5S2/c1-3-25-17(21)12-20-15-10-9-13(24-2)11-16(15)26-18(20)19-27(22,23)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyPJAXRRGOEPPHMW-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 40849387) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID40849387
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Nameethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(OC)ccc21
InChIInChI=1S/C18H18N2O5S2/c1-3-25-17(21)12-20-15-10-9-13(24-2)11-16(15)26-18(20)19-27(22,23)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyPJAXRRGOEPPHMW-UHFFFAOYSA-N
XLogP2.56
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 42524516
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849401
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 40849387) is ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccccc2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PJAXRRGOEPPHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-3-25-17(21)12-20-15-10-9-13(24-2)11-16(15)26-18(20)19-27(22,23)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 406.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).