4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C23H22FNO4S — CID 118326567

IUPAC4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)COCC3)cc1
InChIInChI=1S/C23H22FNO4S/c24-17-6-9-19(23-25-20-10-11-28-14-21(20)30-23)16(12-17)13-29-18-7-4-15(5-8-18)2-1-3-22(26)27/h4-9,12H,1-3,10-11,13-14H2,(H,26,27)
InChIKeyHQJQNGBSPCUBPT-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.01
Rot. Bonds8

About 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326567) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326567
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)COCC3)cc1
InChIInChI=1S/C23H22FNO4S/c24-17-6-9-19(23-25-20-10-11-28-14-21(20)30-23)16(12-17)13-29-18-7-4-15(5-8-18)2-1-3-22(26)27/h4-9,12H,1-3,10-11,13-14H2,(H,26,27)
InChIKeyHQJQNGBSPCUBPT-UHFFFAOYSA-N
XLogP5.01
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10003213
2-[(1S)-5-{3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10368444
2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}propoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 10434749
2-[(1S)-5-{3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10458842
2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11754345
2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110485
2-[(1S)-5-[3-(4-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}phenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110488
2-[(1S)-5-{3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110489
2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110525
(S)-2-(5-(2-(5-methyl-2-p-tolylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44442452
3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9845832

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326567) is 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)COCC3)cc1.
What is the InChIKey of 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is HQJQNGBSPCUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c24-17-6-9-19(23-25-20-10-11-28-14-21(20)30-23)16(12-17)13-29-18-7-4-15(5-8-18)2-1-3-22(26)27/h4-9,12H,1-3,10-11,13-14H2,(H,26,27).
What are the key properties of 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).