2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid

C19H17FN2O3S — CID 155535946

IUPAC2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid
SMILESCc1sc(-c2ccccc2)nc1CNc1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-12-16(22-19(26-12)13-5-3-2-4-6-13)10-21-14-7-8-17(15(20)9-14)25-11-18(23)24/h2-9,21H,10-11H2,1H3,(H,23,24)
InChIKeyDQDINMREBATABW-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.33
Rot. Bonds7

About 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid

2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid (PubChem CID 155535946) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid
PubChem CID155535946
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid
SMILESCc1sc(-c2ccccc2)nc1CNc1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-12-16(22-19(26-12)13-5-3-2-4-6-13)10-21-14-7-8-17(15(20)9-14)25-11-18(23)24/h2-9,21H,10-11H2,1H3,(H,23,24)
InChIKeyDQDINMREBATABW-UHFFFAOYSA-N
XLogP4.33
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835244
2-[3-fluoro-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid
CID 142867472
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
CID 155529382
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
4-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086111
2-[2-[[3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-1,2-oxazol-5-yl]methoxy]phenyl]acetic acid
CID 68887456
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid (CID 155535946) is 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid is Cc1sc(-c2ccccc2)nc1CNc1ccc(OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid?
The InChIKey is DQDINMREBATABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12-16(22-19(26-12)13-5-3-2-4-6-13)10-21-14-7-8-17(15(20)9-14)25-11-18(23)24/h2-9,21H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid?
2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methylamino]phenoxy]acetic acid is sourced from PubChem (CID 155535946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).