4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid

C19H14F3NO4S — CID 163208097

IUPAC4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid
SMILESCOCc1sc(Oc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F3NO4S/c1-26-10-15-16(11-2-4-12(5-3-11)17(24)25)23-18(28-15)27-14-8-6-13(7-9-14)19(20,21)22/h2-9H,10H2,1H3,(H,24,25)
InChIKeyHKQJMVDQKMALKM-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.47
Rot. Bonds6

About 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid

4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 163208097) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid
PubChem CID163208097
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid
SMILESCOCc1sc(Oc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F3NO4S/c1-26-10-15-16(11-2-4-12(5-3-11)17(24)25)23-18(28-15)27-14-8-6-13(7-9-14)19(20,21)22/h2-9H,10H2,1H3,(H,24,25)
InChIKeyHKQJMVDQKMALKM-UHFFFAOYSA-N
XLogP5.47
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
CID 163208106
2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-4-carboxylic acid
CID 117189251
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
[2-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
CID 131866706
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
[4-(4-tert-butylphenyl)-2-methoxy-1,3-thiazol-5-yl]methanol
CID 131867614
2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 154453908

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid (CID 163208097) is 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid is COCc1sc(Oc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is HKQJMVDQKMALKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-26-10-15-16(11-2-4-12(5-3-11)17(24)25)23-18(28-15)27-14-8-6-13(7-9-14)19(20,21)22/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid?
4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 409.39 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 163208097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).