2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid

C25H20FNO3S — CID 46229808

IUPAC2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20FNO3S/c1-30-20-12-8-16(9-13-20)21-5-3-2-4-18(21)14-23-27-25(22(31-23)15-24(28)29)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyINCUMSMAXDFYHJ-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.84
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229808) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229808
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Name2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20FNO3S/c1-30-20-12-8-16(9-13-20)21-5-3-2-4-18(21)14-23-27-25(22(31-23)15-24(28)29)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyINCUMSMAXDFYHJ-UHFFFAOYSA-N
XLogP5.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazol-5-yl]-acetic acid
CID 5028133
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110489
2-(2-(Bis(4-methoxyphenyl)amino)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660291
(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
[2-(4-Chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 4151303
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
(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-(4-(4-Chlorophenyl)-2-((4-methoxyphenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 11561470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229808) is 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is INCUMSMAXDFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-30-20-12-8-16(9-13-20)21-5-3-2-4-18(21)14-23-27-25(22(31-23)15-24(28)29)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-[[2-(4-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).