ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

C23H26N2O6S2 — CID 25408242

IUPACethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H26N2O6S2/c1-5-31-20(27)14-25-21-17(29-3)10-11-18(30-4)22(21)33-23(25)24-19(26)12-13-32-16-8-6-15(28-2)7-9-16/h6-11H,5,12-14H2,1-4H3/b24-23-
InChIKeyQKQDJPLJNKVGAL-VHXPQNKSSA-N
MW490.60 g/mol
LogP3.90
Rot. Bonds10

About ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 25408242) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID25408242
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Nameethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H26N2O6S2/c1-5-31-20(27)14-25-21-17(29-3)10-11-18(30-4)22(21)33-23(25)24-19(26)12-13-32-16-8-6-15(28-2)7-9-16/h6-11H,5,12-14H2,1-4H3/b24-23-
InChIKeyQKQDJPLJNKVGAL-VHXPQNKSSA-N
XLogP3.90
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 25406481
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153478
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848295
ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41322311
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 25408242) is ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QKQDJPLJNKVGAL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-5-31-20(27)14-25-21-17(29-3)10-11-18(30-4)22(21)33-23(25)24-19(26)12-13-32-16-8-6-15(28-2)7-9-16/h6-11H,5,12-14H2,1-4H3/b24-23-.
What are the key properties of ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25408242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).