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

C24H20N2O4S — CID 2366981

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-22(25-18-10-4-6-12-20(18)30-17-8-2-1-3-9-17)16-29-24(28)15-14-23-26-19-11-5-7-13-21(19)31-23/h1-13H,14-16H2,(H,25,27)
InChIKeyINGFPUNJYPDUAJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.20
Rot. Bonds8

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

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2366981) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2366981
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-22(25-18-10-4-6-12-20(18)30-17-8-2-1-3-9-17)16-29-24(28)15-14-23-26-19-11-5-7-13-21(19)31-23/h1-13H,14-16H2,(H,25,27)
InChIKeyINGFPUNJYPDUAJ-UHFFFAOYSA-N
XLogP5.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3445289
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2366981) is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is INGFPUNJYPDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c27-22(25-18-10-4-6-12-20(18)30-17-8-2-1-3-9-17)16-29-24(28)15-14-23-26-19-11-5-7-13-21(19)31-23/h1-13H,14-16H2,(H,25,27).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 432.50 g/mol, XLogP of 5.20, 8 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] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2366981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).