ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

C19H20N2O6S2 — CID 16937481

IUPACethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C19H20N2O6S2/c1-4-27-18(22)12-21-16-10-7-14(26-3)11-17(16)28-19(21)20-29(23,24)15-8-5-13(25-2)6-9-15/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeyZYZJRRSIPCANNL-VXPUYCOJSA-N
MW436.51 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937481) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID16937481
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC Nameethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C19H20N2O6S2/c1-4-27-18(22)12-21-16-10-7-14(26-3)11-17(16)28-19(21)20-29(23,24)15-8-5-13(25-2)6-9-15/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeyZYZJRRSIPCANNL-VXPUYCOJSA-N
XLogP2.57
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
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
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 16937481) is ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZYZJRRSIPCANNL-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-4-27-18(22)12-21-16-10-7-14(26-3)11-17(16)28-19(21)20-29(23,24)15-8-5-13(25-2)6-9-15/h5-11H,4,12H2,1-3H3/b20-19-.
What are the key properties of ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 436.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).