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

C23H23FN4O5S — CID 167436469

IUPACethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-3-32-18(29)12-33-17-10-4-14(5-11-17)19(30)20-21(25)27-23(34-20)28(13(2)22(26)31)16-8-6-15(24)7-9-16/h4-11,13H,3,12,25H2,1-2H3,(H2,26,31)/t13-/m0/s1
InChIKeyUOZBFVTWLOGTOK-ZDUSSCGKSA-N
MW486.53 g/mol
LogP3.05
Rot. Bonds10

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

ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate (PubChem CID 167436469) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
PubChem CID167436469
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Nameethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-3-32-18(29)12-33-17-10-4-14(5-11-17)19(30)20-21(25)27-23(34-20)28(13(2)22(26)31)16-8-6-15(24)7-9-16/h4-11,13H,3,12,25H2,1-2H3,(H2,26,31)/t13-/m0/s1
InChIKeyUOZBFVTWLOGTOK-ZDUSSCGKSA-N
XLogP3.05
TPSA137.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The IUPAC name of 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) is ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1.
What is the InChIKey of ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
The InChIKey is UOZBFVTWLOGTOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-3-32-18(29)12-33-17-10-4-14(5-11-17)19(30)20-21(25)27-23(34-20)28(13(2)22(26)31)16-8-6-15(24)7-9-16/h4-11,13H,3,12,25H2,1-2H3,(H2,26,31)/t13-/m0/s1.
What are the key properties of ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate?
ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate has a molecular weight of 486.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate is sourced from PubChem (CID 167436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).