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

C24H20N2O3S — CID 7842327

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H20N2O3S/c1-2-16-9-3-6-12-19(16)25-22(27)15-29-24(28)18-11-5-4-10-17(18)23-26-20-13-7-8-14-21(20)30-23/h3-14H,2,15H2,1H3,(H,25,27)
InChIKeyAGCXEGAAJYOMIV-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.32
Rot. Bonds6

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

[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 7842327) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID7842327
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H20N2O3S/c1-2-16-9-3-6-12-19(16)25-22(27)15-29-24(28)18-11-5-4-10-17(18)23-26-20-13-7-8-14-21(20)30-23/h3-14H,2,15H2,1H3,(H,25,27)
InChIKeyAGCXEGAAJYOMIV-UHFFFAOYSA-N
XLogP5.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23943581
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 9491487
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 7842327) is [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CCc1ccccc1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is AGCXEGAAJYOMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-2-16-9-3-6-12-19(16)25-22(27)15-29-24(28)18-11-5-4-10-17(18)23-26-20-13-7-8-14-21(20)30-23/h3-14H,2,15H2,1H3,(H,25,27).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 7842327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).