[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C26H24N2O3S — CID 2385257

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O3S/c1-3-17-10-9-11-18(4-2)24(17)28-23(29)16-31-26(30)20-13-6-5-12-19(20)25-27-21-14-7-8-15-22(21)32-25/h5-15H,3-4,16H2,1-2H3,(H,28,29)
InChIKeySWMYCWBVTBITJA-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.88
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2385257) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2385257
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O3S/c1-3-17-10-9-11-18(4-2)24(17)28-23(29)16-31-26(30)20-13-6-5-12-19(20)25-27-21-14-7-8-15-22(21)32-25/h5-15H,3-4,16H2,1-2H3,(H,28,29)
InChIKeySWMYCWBVTBITJA-UHFFFAOYSA-N
XLogP5.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2385257) is [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is SWMYCWBVTBITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-3-17-10-9-11-18(4-2)24(17)28-23(29)16-31-26(30)20-13-6-5-12-19(20)25-27-21-14-7-8-15-22(21)32-25/h5-15H,3-4,16H2,1-2H3,(H,28,29).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 444.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2385257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).