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

C21H22N2O4S — CID 43940309

IUPACethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H22N2O4S/c1-4-26-20(25)12-23-17-10-7-15(3)11-18(17)28-21(23)22-19(24)13-27-16-8-5-14(2)6-9-16/h5-11H,4,12-13H2,1-3H3/b22-21-
InChIKeyDLAPFULXBDTPNN-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.39
Rot. Bonds6

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

ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940309) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940309
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H22N2O4S/c1-4-26-20(25)12-23-17-10-7-15(3)11-18(17)28-21(23)22-19(24)13-27-16-8-5-14(2)6-9-16/h5-11H,4,12-13H2,1-3H3/b22-21-
InChIKeyDLAPFULXBDTPNN-DQRAZIAOSA-N
XLogP3.39
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
ethyl 2-[2-[2-(4-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980252
ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43980250
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[2-(2-phenoxyacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006789
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940309) is ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C)cc2)sc2cc(C)ccc21.
What is the InChIKey of ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DLAPFULXBDTPNN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-26-20(25)12-23-17-10-7-15(3)11-18(17)28-21(23)22-19(24)13-27-16-8-5-14(2)6-9-16/h5-11H,4,12-13H2,1-3H3/b22-21-.
What are the key properties of ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).