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

C28H20N2O4S — CID 3521063

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H20N2O4S/c31-26(29-22-14-6-8-16-24(22)34-19-10-2-1-3-11-19)18-33-28(32)21-13-5-4-12-20(21)27-30-23-15-7-9-17-25(23)35-27/h1-17H,18H2,(H,29,31)
InChIKeyYPMSOPHTRZNXFY-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.55
Rot. Bonds7

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

[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 3521063) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID3521063
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H20N2O4S/c31-26(29-22-14-6-8-16-24(22)34-19-10-2-1-3-11-19)18-33-28(32)21-13-5-4-12-20(21)27-30-23-15-7-9-17-25(23)35-27/h1-17H,18H2,(H,29,31)
InChIKeyYPMSOPHTRZNXFY-UHFFFAOYSA-N
XLogP6.55
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2366981
[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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536
[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-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498230
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 3521063) is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is YPMSOPHTRZNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S/c31-26(29-22-14-6-8-16-24(22)34-19-10-2-1-3-11-19)18-33-28(32)21-13-5-4-12-20(21)27-30-23-15-7-9-17-25(23)35-27/h1-17H,18H2,(H,29,31).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 480.55 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 3521063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).