[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C19H15F2NO3S2 — CID 7805187

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2NO3S2/c20-15-6-5-12(9-16(15)21)17(23)10-25-18(24)14-4-2-1-3-13(14)11-27-19-22-7-8-26-19/h1-6,9H,7-8,10-11H2
InChIKeyLMRSLGOQHQZAGR-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.34
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805187) has the molecular formula C19H15F2NO3S2 and a molecular weight of 407.46 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805187
Molecular FormulaC19H15F2NO3S2
Molecular Weight407.46 g/mol
Exact Mass407.05
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2NO3S2/c20-15-6-5-12(9-16(15)21)17(23)10-25-18(24)14-4-2-1-3-13(14)11-27-19-22-7-8-26-19/h1-6,9H,7-8,10-11H2
InChIKeyLMRSLGOQHQZAGR-UHFFFAOYSA-N
XLogP4.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805187) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is O=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is LMRSLGOQHQZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3S2/c20-15-6-5-12(9-16(15)21)17(23)10-25-18(24)14-4-2-1-3-13(14)11-27-19-22-7-8-26-19/h1-6,9H,7-8,10-11H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 407.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).