ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O5S2 — CID 42525125

IUPACethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O5S2/c1-5-29-21(26)13-24-16-11-17(27-2)18(28-3)12-19(16)31-22(24)23-20(25)10-14-6-8-15(30-4)9-7-14/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-
InChIKeyYRXWBJPFCSLFTR-FCQUAONHSA-N
MW460.58 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 42525125) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID42525125
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Nameethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O5S2/c1-5-29-21(26)13-24-16-11-17(27-2)18(28-3)12-19(16)31-22(24)23-20(25)10-14-6-8-15(30-4)9-7-14/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-
InChIKeyYRXWBJPFCSLFTR-FCQUAONHSA-N
XLogP3.67
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062
ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 42525173
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41007564
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43979558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 42525125) is ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YRXWBJPFCSLFTR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-5-29-21(26)13-24-16-11-17(27-2)18(28-3)12-19(16)31-22(24)23-20(25)10-14-6-8-15(30-4)9-7-14/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-.
What are the key properties of ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).