tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate

C26H26FNO4S — CID 118508149

IUPACtert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
SMILESCC(Oc1ccc(C(=O)C2CC2)cc1)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1
InChIInChI=1S/C26H26FNO4S/c1-15(31-19-10-7-17(8-11-19)24(29)16-5-6-16)23-14-22(28-33-23)18-9-12-20(21(27)13-18)25(30)32-26(2,3)4/h7-16H,5-6H2,1-4H3
InChIKeyKJWYCARBZBDGHL-UHFFFAOYSA-N
MW467.56 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate

tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate (PubChem CID 118508149) has the molecular formula C26H26FNO4S and a molecular weight of 467.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
PubChem CID118508149
Molecular FormulaC26H26FNO4S
Molecular Weight467.56 g/mol
Exact Mass467.16
IUPAC Nametert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
SMILESCC(Oc1ccc(C(=O)C2CC2)cc1)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1
InChIInChI=1S/C26H26FNO4S/c1-15(31-19-10-7-17(8-11-19)24(29)16-5-6-16)23-14-22(28-33-23)18-9-12-20(21(27)13-18)25(30)32-26(2,3)4/h7-16H,5-6H2,1-4H3
InChIKeyKJWYCARBZBDGHL-UHFFFAOYSA-N
XLogP6.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
CID 118508262
methyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-oxazol-3-yl]-2-fluorobenzoate
CID 118508137
cyclopropyl-[5-[(1R)-1-[3-[3-fluoro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,2-thiazol-5-yl]ethoxy]-2-pyridinyl]methanone
CID 118508295
2-[[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]amino]-3-hydroxypropanoic acid
CID 118508231
(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118508313
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
CID 118508287
4-[4-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,3-oxazol-2-yl]-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 129267648
4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide
CID 163537452
2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide
CID 144956624
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
(4-propan-2-ylcyclohexyl)-(4-propan-2-yloxyphenyl)methanone
CID 65424083
amino 4-[4-[2-azido-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,3-oxazol-2-yl]-2-fluorobenzoate
CID 121285496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate (CID 118508149) is tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate is CC(Oc1ccc(C(=O)C2CC2)cc1)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1.
What is the InChIKey of tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate?
The InChIKey is KJWYCARBZBDGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4S/c1-15(31-19-10-7-17(8-11-19)24(29)16-5-6-16)23-14-22(28-33-23)18-9-12-20(21(27)13-18)25(30)32-26(2,3)4/h7-16H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate?
tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate has a molecular weight of 467.56 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 118508149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).