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

C19H18FNO3S2 — CID 7805186

IUPAC(5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(F)cc1COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H18FNO3S2/c1-23-17-7-6-15(20)10-14(17)11-24-18(22)16-5-3-2-4-13(16)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeyCTHBIIPEYIWVAT-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.53
Rot. Bonds6

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

(5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805186) has the molecular formula C19H18FNO3S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805186
Molecular FormulaC19H18FNO3S2
Molecular Weight391.49 g/mol
Exact Mass391.07
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(F)cc1COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H18FNO3S2/c1-23-17-7-6-15(20)10-14(17)11-24-18(22)16-5-3-2-4-13(16)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3
InChIKeyCTHBIIPEYIWVAT-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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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805186) is (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COc1ccc(F)cc1COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is CTHBIIPEYIWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S2/c1-23-17-7-6-15(20)10-14(17)11-24-18(22)16-5-3-2-4-13(16)12-26-19-21-8-9-25-19/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(5-fluoro-2-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 (5-fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).