[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C20H20N2O5S — CID 2448233

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1OC
InChIInChI=1S/C20H20N2O5S/c1-12-4-6-14-17(8-12)28-20(21-14)22-18(23)11-27-19(24)10-13-5-7-15(25-2)16(9-13)26-3/h4-9H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyGOFXMNJTKFKTBT-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.35
Rot. Bonds7

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 2448233) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID2448233
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1OC
InChIInChI=1S/C20H20N2O5S/c1-12-4-6-14-17(8-12)28-20(21-14)22-18(23)11-27-19(24)10-13-5-7-15(25-2)16(9-13)26-3/h4-9H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyGOFXMNJTKFKTBT-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
CID 74223661
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 23742164
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848017
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 137463555
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 1250236
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2342605
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2567773

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 2448233) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1OC.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is GOFXMNJTKFKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-4-6-14-17(8-12)28-20(21-14)22-18(23)11-27-19(24)10-13-5-7-15(25-2)16(9-13)26-3/h4-9H,10-11H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 400.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 2448233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).