ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C24H28N2O4S — CID 43980250

IUPACethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H28N2O4S/c1-6-29-23(28)13-26-20-11-16(4)17(5)12-21(20)31-24(26)25-22(27)14-30-19-9-7-18(8-10-19)15(2)3/h7-12,15H,6,13-14H2,1-5H3/b25-24-
InChIKeyGAEPPSASRZCXAZ-IZHYLOQSSA-N
MW440.57 g/mol
LogP4.51
Rot. Bonds7

About ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980250) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43980250
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nameethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H28N2O4S/c1-6-29-23(28)13-26-20-11-16(4)17(5)12-21(20)31-24(26)25-22(27)14-30-19-9-7-18(8-10-19)15(2)3/h7-12,15H,6,13-14H2,1-5H3/b25-24-
InChIKeyGAEPPSASRZCXAZ-IZHYLOQSSA-N
XLogP4.51
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940757
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940309
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940134
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939798
ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
ethyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 43942394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43980250) is ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GAEPPSASRZCXAZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-29-23(28)13-26-20-11-16(4)17(5)12-21(20)31-24(26)25-22(27)14-30-19-9-7-18(8-10-19)15(2)3/h7-12,15H,6,13-14H2,1-5H3/b25-24-.
What are the key properties of ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).