methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate

C22H21F2NO3S — CID 143120732

IUPACmethyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCc2sc(-c3ccc(C(C)(F)F)cc3)nc2C)c1
InChIInChI=1S/C22H21F2NO3S/c1-14-19(13-28-12-15-5-4-6-17(11-15)21(26)27-3)29-20(25-14)16-7-9-18(10-8-16)22(2,23)24/h4-11H,12-13H2,1-3H3
InChIKeyIAZBBHNPBQPVKX-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.73
Rot. Bonds7

About methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate

methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate (PubChem CID 143120732) has the molecular formula C22H21F2NO3S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate
PubChem CID143120732
Molecular FormulaC22H21F2NO3S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCc2sc(-c3ccc(C(C)(F)F)cc3)nc2C)c1
InChIInChI=1S/C22H21F2NO3S/c1-14-19(13-28-12-15-5-4-6-17(11-15)21(26)27-3)29-20(25-14)16-7-9-18(10-8-16)22(2,23)24/h4-11H,12-13H2,1-3H3
InChIKeyIAZBBHNPBQPVKX-UHFFFAOYSA-N
XLogP5.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate with MolForge

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Related Compounds

5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 143120742
3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
CID 23549134
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
CID 166934660
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
N-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82193716
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate
CID 66864553
2-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 82093697
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate (CID 143120732) is methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate is COC(=O)c1cccc(COCc2sc(-c3ccc(C(C)(F)F)cc3)nc2C)c1.
What is the InChIKey of methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate?
The InChIKey is IAZBBHNPBQPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3S/c1-14-19(13-28-12-15-5-4-6-17(11-15)21(26)27-3)29-20(25-14)16-7-9-18(10-8-16)22(2,23)24/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate?
methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate has a molecular weight of 417.48 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 143120732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).