ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C24H22N2O5S2 — CID 16849582

IUPACethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H22N2O5S2/c1-3-31-23(28)15-26-20-11-10-19(33(2,29)30)14-21(20)32-24(26)25-22(27)13-16-8-9-17-6-4-5-7-18(17)12-16/h4-12,14H,3,13,15H2,1-2H3/b25-24-
InChIKeyYQUJFOWICOAJJI-IZHYLOQSSA-N
MW482.58 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16849582) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16849582
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Nameethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H22N2O5S2/c1-3-31-23(28)15-26-20-11-10-19(33(2,29)30)14-21(20)32-24(26)25-22(27)13-16-8-9-17-6-4-5-7-18(17)12-16/h4-12,14H,3,13,15H2,1-2H3/b25-24-
InChIKeyYQUJFOWICOAJJI-IZHYLOQSSA-N
XLogP3.49
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16849579
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554
ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912673
ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4258450
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16849582) is ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YQUJFOWICOAJJI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-3-31-23(28)15-26-20-11-10-19(33(2,29)30)14-21(20)32-24(26)25-22(27)13-16-8-9-17-6-4-5-7-18(17)12-16/h4-12,14H,3,13,15H2,1-2H3/b25-24-.
What are the key properties of ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 482.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16849582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).