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

C25H20FNO3S — CID 46229852

IUPAC2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIInChI=1S/C25H20FNO3S/c1-30-20-7-4-6-17(13-20)21-8-3-2-5-18(21)14-23-27-25(22(31-23)15-24(28)29)16-9-11-19(26)12-10-16/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyVPDVRTVLTIGUTA-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.84
Rot. Bonds7

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

2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229852) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229852
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Name2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIInChI=1S/C25H20FNO3S/c1-30-20-7-4-6-17(13-20)21-8-3-2-5-18(21)14-23-27-25(22(31-23)15-24(28)29)16-9-11-19(26)12-10-16/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyVPDVRTVLTIGUTA-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

2-[2-ethyl-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069372
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-[2-(2-methoxyphenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 154186079
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 6450669
2-[4-(4-methoxyphenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 46230235
2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
CID 16660291
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608422
5-(4-fluorophenyl)-2-(3-methoxyphenyl)-4-methyl-1,3-thiazole
CID 118152375
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 71579825
2-[2-ethyl-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069356

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229852) is 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid is COc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VPDVRTVLTIGUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-30-20-7-4-6-17(13-20)21-8-3-2-5-18(21)14-23-27-25(22(31-23)15-24(28)29)16-9-11-19(26)12-10-16/h2-13H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-[[2-(3-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-(3-methoxyphenyl)phenyl]methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).