[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H20N2O6S — CID 2686366

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c(OC)c1
InChIInChI=1S/C21H20N2O6S/c1-27-13-7-8-14(16(11-13)28-2)22-18(24)12-29-20(26)21-10-9-19(25)23(21)15-5-3-4-6-17(15)30-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyXSGJTQMYQAHPIS-OAQYLSRUSA-N
MW428.47 g/mol
LogP2.81
Rot. Bonds6

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2686366) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2686366
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c(OC)c1
InChIInChI=1S/C21H20N2O6S/c1-27-13-7-8-14(16(11-13)28-2)22-18(24)12-29-20(26)21-10-9-19(25)23(21)15-5-3-4-6-17(15)30-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyXSGJTQMYQAHPIS-OAQYLSRUSA-N
XLogP2.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706457
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706456
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673604
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529441
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
CID 55457843
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2686366) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is COc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is XSGJTQMYQAHPIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-13-7-8-14(16(11-13)28-2)22-18(24)12-29-20(26)21-10-9-19(25)23(21)15-5-3-4-6-17(15)30-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/t21-/m1/s1.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2686366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).