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

C20H18FNO3S2 — CID 7805252

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO3S2/c1-13(18(23)14-6-8-16(21)9-7-14)25-19(24)17-5-3-2-4-15(17)12-27-20-22-10-11-26-20/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyDJLKPJZXKFAGSK-ZDUSSCGKSA-N
MW403.50 g/mol
LogP4.59
Rot. Bonds6

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805252) has the molecular formula C20H18FNO3S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805252
Molecular FormulaC20H18FNO3S2
Molecular Weight403.50 g/mol
Exact Mass403.07
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO3S2/c1-13(18(23)14-6-8-16(21)9-7-14)25-19(24)17-5-3-2-4-15(17)12-27-20-22-10-11-26-20/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyDJLKPJZXKFAGSK-ZDUSSCGKSA-N
XLogP4.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805252) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is C[C@H](OC(=O)c1ccccc1CSC1=NCCS1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is DJLKPJZXKFAGSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FNO3S2/c1-13(18(23)14-6-8-16(21)9-7-14)25-19(24)17-5-3-2-4-15(17)12-27-20-22-10-11-26-20/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).