4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid

C25H26FNO3S — CID 118326597

IUPAC4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C25H26FNO3S/c26-19-11-14-21(25-27-22-6-2-1-3-7-23(22)31-25)18(15-19)16-30-20-12-9-17(10-13-20)5-4-8-24(28)29/h9-15H,1-8,16H2,(H,28,29)
InChIKeyDXFGHSWEQAXQKH-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.20
Rot. Bonds8

About 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid

4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326597) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID118326597
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C25H26FNO3S/c26-19-11-14-21(25-27-22-6-2-1-3-7-23(22)31-25)18(15-19)16-30-20-12-9-17(10-13-20)5-4-8-24(28)29/h9-15H,1-8,16H2,(H,28,29)
InChIKeyDXFGHSWEQAXQKH-UHFFFAOYSA-N
XLogP6.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[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-{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
(S)-2-(5-(2-(5-methyl-2-p-tolylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44442452
2-[4-(4-Methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 772515
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
(E)-3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acrylic acid
CID 9932563
(S)-2-(5-(2-(2-(4-methoxyphenyl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10202547
(S)-2-(5-(2-(2-(4-isopropylphenyl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10274664
2-(2-(Bis(4-methoxyphenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11648347

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (CID 118326597) is 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCCC3)cc1.
What is the InChIKey of 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is DXFGHSWEQAXQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c26-19-11-14-21(25-27-22-6-2-1-3-7-23(22)31-25)18(15-19)16-30-20-12-9-17(10-13-20)5-4-8-24(28)29/h9-15H,1-8,16H2,(H,28,29).
What are the key properties of 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 439.55 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).