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

C20H18FN3O4S — CID 166792816

IUPACethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1
InChIInChI=1S/C20H18FN3O4S/c1-2-27-16(25)11-28-15-9-3-12(4-10-15)17(26)18-19(22)24-20(29-18)23-14-7-5-13(21)6-8-14/h3-10H,2,11,22H2,1H3,(H,23,24)
InChIKeyCOCLOEIMBDNEFR-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.78
Rot. Bonds8

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

ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate (PubChem CID 166792816) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
PubChem CID166792816
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Nameethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1
InChIInChI=1S/C20H18FN3O4S/c1-2-27-16(25)11-28-15-9-3-12(4-10-15)17(26)18-19(22)24-20(29-18)23-14-7-5-13(21)6-8-14/h3-10H,2,11,22H2,1H3,(H,23,24)
InChIKeyCOCLOEIMBDNEFR-UHFFFAOYSA-N
XLogP3.78
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 167436469
2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
CID 166792848
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
1-[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]ethanone
CID 4778814
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
ethyl 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetate
CID 3074896
[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-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate (CID 166792816) is ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1.
What is the InChIKey of ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The InChIKey is COCLOEIMBDNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-2-27-16(25)11-28-15-9-3-12(4-10-15)17(26)18-19(22)24-20(29-18)23-14-7-5-13(21)6-8-14/h3-10H,2,11,22H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate has a molecular weight of 415.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate is sourced from PubChem (CID 166792816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).