4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C23H22FNO3S — CID 118326524

IUPAC4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCC3)cc1
InChIInChI=1S/C23H22FNO3S/c24-17-9-12-19(23-25-20-4-2-5-21(20)29-23)16(13-17)14-28-18-10-7-15(8-11-18)3-1-6-22(26)27/h7-13H,1-6,14H2,(H,26,27)
InChIKeyLGEOLMQNNSDLSI-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.42
Rot. Bonds8

About 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326524) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326524
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCC3)cc1
InChIInChI=1S/C23H22FNO3S/c24-17-9-12-19(23-25-20-4-2-5-21(20)29-23)16(13-17)14-28-18-10-7-15(8-11-18)3-1-6-22(26)27/h7-13H,1-6,14H2,(H,26,27)
InChIKeyLGEOLMQNNSDLSI-UHFFFAOYSA-N
XLogP5.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326524) is 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCC3)cc1.
What is the InChIKey of 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is LGEOLMQNNSDLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c24-17-9-12-19(23-25-20-4-2-5-21(20)29-23)16(13-17)14-28-18-10-7-15(8-11-18)3-1-6-22(26)27/h7-13H,1-6,14H2,(H,26,27).
What are the key properties of 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).