4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid

C21H17FN2O4S — CID 118508262

IUPAC4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)O)c(F)c2)ns1
InChIInChI=1S/C21H17FN2O4S/c1-11(28-14-5-7-17(23-10-14)20(25)12-2-3-12)19-9-18(24-29-19)13-4-6-15(21(26)27)16(22)8-13/h4-12H,2-3H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyUDLRPYFNIVGYJQ-LLVKDONJSA-N
MW412.44 g/mol
LogP4.78
Rot. Bonds7

About 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid

4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 118508262) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
PubChem CID118508262
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)O)c(F)c2)ns1
InChIInChI=1S/C21H17FN2O4S/c1-11(28-14-5-7-17(23-10-14)20(25)12-2-3-12)19-9-18(24-29-19)13-4-6-15(21(26)27)16(22)8-13/h4-12H,2-3H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyUDLRPYFNIVGYJQ-LLVKDONJSA-N
XLogP4.78
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid with MolForge

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Related Compounds

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
tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
CID 118508149
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-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide
CID 144956578
methyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-oxazol-3-yl]-2-fluorobenzoate
CID 118508137
5-(4-carboxy-3-fluorophenyl)pyridine-2-carboxylic acid
CID 53223825
4-[4-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,3-oxazol-2-yl]-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 129267648
2-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)benzoic acid
CID 139519387
(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid
CID 129267646
2-fluoro-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 107675551

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid (CID 118508262) is 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid is C[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)O)c(F)c2)ns1.
What is the InChIKey of 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is UDLRPYFNIVGYJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-11(28-14-5-7-17(23-10-14)20(25)12-2-3-12)19-9-18(24-29-19)13-4-6-15(21(26)27)16(22)8-13/h4-12H,2-3H2,1H3,(H,26,27)/t11-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 412.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118508262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).