[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C19H18N2O5S — CID 99780940

IUPAC[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1nc2ccccc2o1
InChIInChI=1S/C19H18N2O5S/c1-13(18-20-16-8-2-3-9-17(16)26-18)25-19(22)14-6-4-7-15(12-14)21-10-5-11-27(21,23)24/h2-4,6-9,12-13H,5,10-11H2,1H3/t13-/m0/s1
InChIKeyJLRASAZWGUPMIS-ZDUSSCGKSA-N
MW386.43 g/mol
LogP3.29
Rot. Bonds4

About [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 99780940) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID99780940
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1nc2ccccc2o1
InChIInChI=1S/C19H18N2O5S/c1-13(18-20-16-8-2-3-9-17(16)26-18)25-19(22)14-6-4-7-15(12-14)21-10-5-11-27(21,23)24/h2-4,6-9,12-13H,5,10-11H2,1H3/t13-/m0/s1
InChIKeyJLRASAZWGUPMIS-ZDUSSCGKSA-N
XLogP3.29
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate with MolForge

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 55499891
(1-anilino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46696009
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508626
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508447
1-(1,3-benzoxazol-2-yl)ethyl 3,4-dihydro-2H-pyran-5-carboxylate
CID 75484329
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695643
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25493244
methyl 2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoate
CID 18134729
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55552944

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 99780940) is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is C[C@H](OC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1nc2ccccc2o1.
What is the InChIKey of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is JLRASAZWGUPMIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-13(18-20-16-8-2-3-9-17(16)26-18)25-19(22)14-6-4-7-15(12-14)21-10-5-11-27(21,23)24/h2-4,6-9,12-13H,5,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 386.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 99780940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).