(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C18H16FNO2S2 — CID 55310022

IUPAC(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C18H16FNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2
InChIKeyXKNNYACAYPVUCM-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.52
Rot. Bonds5

About (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55310022) has the molecular formula C18H16FNO2S2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55310022
Molecular FormulaC18H16FNO2S2
Molecular Weight361.46 g/mol
Exact Mass361.06
IUPAC Name(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C18H16FNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2
InChIKeyXKNNYACAYPVUCM-UHFFFAOYSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
2-(2-Phenyl-1,3-dithiolan-4-yl)ethyl benzoate
CID 474294
4-[(Z)-2-(4,5-dihydrothiazol-2-yl)vinyl]isochromen-1-one
CID 6474289
Methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate
CID 54412677
Ethyl 4-fluoro-2-(phenylsulfanylmethyl)benzoate
CID 57643337
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
Methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate
CID 87395693
3-(Dimethylamino)propyl 2-(phenylsulfanylmethyl)benzoate
CID 203390
(5-Fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805186
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805187
(3-Fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805215
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805252

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55310022) is (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is O=C(OCc1ccc(F)cc1)c1ccccc1CSC1=NCCS1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is XKNNYACAYPVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2.
What are the key properties of (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 361.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55310022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).