[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C20H19FN2O3S2 — CID 7805245

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S2/c1-13(18(24)23-16-8-6-15(21)7-9-16)26-19(25)17-5-3-2-4-14(17)12-28-20-22-10-11-27-20/h2-9,13H,10-12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyRIVNHKHXUPHQJH-ZDUSSCGKSA-N
MW418.52 g/mol
LogP4.35
Rot. Bonds6

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805245) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805245
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S2/c1-13(18(24)23-16-8-6-15(21)7-9-16)26-19(25)17-5-3-2-4-14(17)12-28-20-22-10-11-27-20/h2-9,13H,10-12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyRIVNHKHXUPHQJH-ZDUSSCGKSA-N
XLogP4.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122728
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 17403739
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122374
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733816
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805245) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is C[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is RIVNHKHXUPHQJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-13(18(24)23-16-8-6-15(21)7-9-16)26-19(25)17-5-3-2-4-14(17)12-28-20-22-10-11-27-20/h2-9,13H,10-12H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).