methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate

C19H14F3NO4S — CID 163208106

IUPACmethyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Oc3ccc(C(F)(F)F)cc3)sc2CO)cc1
InChIInChI=1S/C19H14F3NO4S/c1-26-17(25)12-4-2-11(3-5-12)16-15(10-24)28-18(23-16)27-14-8-6-13(7-9-14)19(20,21)22/h2-9,24H,10H2,1H3
InChIKeySLBRWZAMXLNZLB-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.90
Rot. Bonds5

About methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate

methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate (PubChem CID 163208106) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
PubChem CID163208106
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Namemethyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Oc3ccc(C(F)(F)F)cc3)sc2CO)cc1
InChIInChI=1S/C19H14F3NO4S/c1-26-17(25)12-4-2-11(3-5-12)16-15(10-24)28-18(23-16)27-14-8-6-13(7-9-14)19(20,21)22/h2-9,24H,10H2,1H3
InChIKeySLBRWZAMXLNZLB-UHFFFAOYSA-N
XLogP4.90
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid
CID 163208097
[4-(4-tert-butylphenyl)-2-methoxy-1,3-thiazol-5-yl]methanol
CID 131867614
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
CID 139466538
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate (CID 163208106) is methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Oc3ccc(C(F)(F)F)cc3)sc2CO)cc1.
What is the InChIKey of methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate?
The InChIKey is SLBRWZAMXLNZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-26-17(25)12-4-2-11(3-5-12)16-15(10-24)28-18(23-16)27-14-8-6-13(7-9-14)19(20,21)22/h2-9,24H,10H2,1H3.
What are the key properties of methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate?
methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate has a molecular weight of 409.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 163208106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).