[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C24H20N2O3S — CID 2364238

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C24H20N2O3S/c1-15-11-12-19(16(2)13-15)25-22(27)14-29-24(28)18-8-4-3-7-17(18)23-26-20-9-5-6-10-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyIJIXAIRHQVZOGL-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.38
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2364238) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2364238
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C24H20N2O3S/c1-15-11-12-19(16(2)13-15)25-22(27)14-29-24(28)18-8-4-3-7-17(18)23-26-20-9-5-6-10-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyIJIXAIRHQVZOGL-UHFFFAOYSA-N
XLogP5.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2364238) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is IJIXAIRHQVZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-15-11-12-19(16(2)13-15)25-22(27)14-29-24(28)18-8-4-3-7-17(18)23-26-20-9-5-6-10-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2364238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).