[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C20H20N2O5S — CID 23823732

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3cc(C)cc(C)c3)sc2c1
InChIInChI=1S/C20H20N2O5S/c1-12-6-13(2)8-15(7-12)26-11-19(24)27-10-18(23)22-20-21-16-5-4-14(25-3)9-17(16)28-20/h4-9H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyWNKCSSZQQKWRAZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.48
Rot. Bonds7

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 23823732) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID23823732
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3cc(C)cc(C)c3)sc2c1
InChIInChI=1S/C20H20N2O5S/c1-12-6-13(2)8-15(7-12)26-11-19(24)27-10-18(23)22-20-21-16-5-4-14(25-3)9-17(16)28-20/h4-9H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyWNKCSSZQQKWRAZ-UHFFFAOYSA-N
XLogP3.48
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate with MolForge

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23940659
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2393453
2-(4-cyanophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 35727768
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 23911692
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methyl-1,3-oxazol-4-yl)acetamide
CID 110686464

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 23823732) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is COc1ccc2nc(NC(=O)COC(=O)COc3cc(C)cc(C)c3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is WNKCSSZQQKWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-6-13(2)8-15(7-12)26-11-19(24)27-10-18(23)22-20-21-16-5-4-14(25-3)9-17(16)28-20/h4-9H,10-11H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 400.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 23823732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).