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

C19H18FNO3S2 — CID 7805215

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccccc2CSC2=NCCS2)cc1F
InChIInChI=1S/C19H18FNO3S2/c1-23-17-7-6-13(10-16(17)20)11-24-18(22)15-5-3-2-4-14(15)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeyOQGDNWJRKBYCKK-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.53
Rot. Bonds6

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

(3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805215) has the molecular formula C19H18FNO3S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805215
Molecular FormulaC19H18FNO3S2
Molecular Weight391.49 g/mol
Exact Mass391.07
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccccc2CSC2=NCCS2)cc1F
InChIInChI=1S/C19H18FNO3S2/c1-23-17-7-6-13(10-16(17)20)11-24-18(22)15-5-3-2-4-14(15)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeyOQGDNWJRKBYCKK-UHFFFAOYSA-N
XLogP4.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-Methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate
CID 138973696
(3-Fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744318
(5-Fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805186
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805252
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805253
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805265
[2-(2-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805312
(3-Fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595409
[2-(3-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
(4-Fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310022
S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate
CID 18791383
[2-[(4-Methoxyphenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazol-5-yl]methyl dodecanoate
CID 72198247

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805215) is (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COc1ccc(COC(=O)c2ccccc2CSC2=NCCS2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is OQGDNWJRKBYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S2/c1-23-17-7-6-13(10-16(17)20)11-24-18(22)15-5-3-2-4-14(15)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 391.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).