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

C19H20N2O7S3 — CID 16937483

IUPACethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H20N2O7S3/c1-4-28-18(22)12-21-16-10-9-15(30(3,23)24)11-17(16)29-19(21)20-31(25,26)14-7-5-13(27-2)6-8-14/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeySNOFZLMCZUKRCO-VXPUYCOJSA-N
MW484.58 g/mol
LogP1.97
Rot. Bonds7

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

ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937483) has the molecular formula C19H20N2O7S3 and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16937483
Molecular FormulaC19H20N2O7S3
Molecular Weight484.58 g/mol
Exact Mass484.04
IUPAC Nameethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H20N2O7S3/c1-4-28-18(22)12-21-16-10-9-15(30(3,23)24)11-17(16)29-19(21)20-31(25,26)14-7-5-13(27-2)6-8-14/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeySNOFZLMCZUKRCO-VXPUYCOJSA-N
XLogP1.97
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-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
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912673
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-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16937533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 16937483) is ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SNOFZLMCZUKRCO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O7S3/c1-4-28-18(22)12-21-16-10-9-15(30(3,23)24)11-17(16)29-19(21)20-31(25,26)14-7-5-13(27-2)6-8-14/h5-11H,4,12H2,1-3H3/b20-19-.
What are the key properties of ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 484.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).