2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid

C20H18FN3O4S — CID 166792848

IUPAC2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1)C(=O)O
InChIInChI=1S/C20H18FN3O4S/c1-20(2,18(26)27)28-14-9-3-11(4-10-14)15(25)16-17(22)24-19(29-16)23-13-7-5-12(21)6-8-13/h3-10H,22H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyJPUKCEHTAMWIPU-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid

2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166792848) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
PubChem CID166792848
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1)C(=O)O
InChIInChI=1S/C20H18FN3O4S/c1-20(2,18(26)27)28-14-9-3-11(4-10-14)15(25)16-17(22)24-19(29-16)23-13-7-5-12(21)6-8-13/h3-10H,22H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyJPUKCEHTAMWIPU-UHFFFAOYSA-N
XLogP4.08
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 166792816
1-[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]ethanone
CID 4778814
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
4-[[4-amino-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 73347326
[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 22641066
[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 46285742
tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
CID 23525779
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 42647858
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid (CID 166792848) is 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JPUKCEHTAMWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-20(2,18(26)27)28-14-9-3-11(4-10-14)15(25)16-17(22)24-19(29-16)23-13-7-5-12(21)6-8-13/h3-10H,22H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 415.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166792848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).