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

C20H22N2O5S2 — CID 16937533

IUPACmethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-13(2)14-5-10-17-18(11-14)28-20(22(17)12-19(23)27-4)21-29(24,25)16-8-6-15(26-3)7-9-16/h5-11,13H,12H2,1-4H3/b21-20-
InChIKeyOYEUWVQABZLMOD-MRCUWXFGSA-N
MW434.54 g/mol
LogP3.30
Rot. Bonds6

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

methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937533) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID16937533
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Namemethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-13(2)14-5-10-17-18(11-14)28-20(22(17)12-19(23)27-4)21-29(24,25)16-8-6-15(26-3)7-9-16/h5-11,13H,12H2,1-4H3/b21-20-
InChIKeyOYEUWVQABZLMOD-MRCUWXFGSA-N
XLogP3.30
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
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
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16849042
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 16937533) is methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OYEUWVQABZLMOD-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-13(2)14-5-10-17-18(11-14)28-20(22(17)12-19(23)27-4)21-29(24,25)16-8-6-15(26-3)7-9-16/h5-11,13H,12H2,1-4H3/b21-20-.
What are the key properties of methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 434.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).