ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

C20H22N2O4S2 — CID 40891752

IUPACethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O4S2/c1-5-26-19(23)12-22-17-10-14(3)15(4)11-18(17)27-20(22)21-28(24,25)16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3
InChIKeyVTOFUMVMFKPLJT-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40891752) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID40891752
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Nameethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O4S2/c1-5-26-19(23)12-22-17-10-14(3)15(4)11-18(17)27-20(22)21-28(24,25)16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3
InChIKeyVTOFUMVMFKPLJT-UHFFFAOYSA-N
XLogP3.48
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 40891752) is ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VTOFUMVMFKPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-5-26-19(23)12-22-17-10-14(3)15(4)11-18(17)27-20(22)21-28(24,25)16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 418.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40891752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).