[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C22H17N3O3S — CID 23999536

IUPAC[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NCc1cccnc1
InChIInChI=1S/C22H17N3O3S/c26-20(24-13-15-6-5-11-23-12-15)14-28-22(27)17-8-2-1-7-16(17)21-25-18-9-3-4-10-19(18)29-21/h1-12H,13-14H2,(H,24,26)
InChIKeyNJBTWDJFEWCAPH-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.83
Rot. Bonds6

About [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23999536) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID23999536
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NCc1cccnc1
InChIInChI=1S/C22H17N3O3S/c26-20(24-13-15-6-5-11-23-12-15)14-28-22(27)17-8-2-1-7-16(17)21-25-18-9-3-4-10-19(18)29-21/h1-12H,13-14H2,(H,24,26)
InChIKeyNJBTWDJFEWCAPH-UHFFFAOYSA-N
XLogP3.83
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943727
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7418016
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 9491487
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581513

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23999536) is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NCc1cccnc1.
What is the InChIKey of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is NJBTWDJFEWCAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(24-13-15-6-5-11-23-12-15)14-28-22(27)17-8-2-1-7-16(17)21-25-18-9-3-4-10-19(18)29-21/h1-12H,13-14H2,(H,24,26).
What are the key properties of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 403.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23999536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).