methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O4S2 — CID 41126693

IUPACmethyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(SCC)cc1)n2CC(=O)OC
InChIInChI=1S/C22H24N2O4S2/c1-4-28-16-8-11-18-19(13-16)30-22(24(18)14-21(26)27-3)23-20(25)12-15-6-9-17(10-7-15)29-5-2/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-
InChIKeyZQFUHQAJLRRGCZ-FCQUAONHSA-N
MW444.58 g/mol
LogP4.06
Rot. Bonds8

About methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41126693) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41126693
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Namemethyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(SCC)cc1)n2CC(=O)OC
InChIInChI=1S/C22H24N2O4S2/c1-4-28-16-8-11-18-19(13-16)30-22(24(18)14-21(26)27-3)23-20(25)12-15-6-9-17(10-7-15)29-5-2/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-
InChIKeyZQFUHQAJLRRGCZ-FCQUAONHSA-N
XLogP4.06
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 42525173
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
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
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 4141145
methyl 2-[6-ethoxy-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3634320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41126693) is methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(SCC)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZQFUHQAJLRRGCZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-4-28-16-8-11-18-19(13-16)30-22(24(18)14-21(26)27-3)23-20(25)12-15-6-9-17(10-7-15)29-5-2/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 444.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41126693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).