3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid

C25H21FN2O2S — CID 171750298

IUPAC3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C25H21FN2O2S/c1-16(24(29)30)15-27-25-28-22(23(31-25)20-5-3-2-4-6-20)19-9-7-17(8-10-19)18-11-13-21(26)14-12-18/h2-14,16H,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyWHJUIGMNKWTACA-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.42
Rot. Bonds7

About 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid

3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid (PubChem CID 171750298) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid
PubChem CID171750298
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C25H21FN2O2S/c1-16(24(29)30)15-27-25-28-22(23(31-25)20-5-3-2-4-6-20)19-9-7-17(8-10-19)18-11-13-21(26)14-12-18/h2-14,16H,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyWHJUIGMNKWTACA-UHFFFAOYSA-N
XLogP6.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 126062830
N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine;ethane
CID 142982468
2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
CID 171750321
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
1-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(2-fluorophenyl)urea
CID 10691756
methyl N-(4,5-diphenyl-1,3-thiazol-2-yl)carbamate
CID 1244319
N-(2-methylpropyl)-4-phenyl-5-propan-2-yl-1,3-thiazol-2-amine
CID 63470536
N-(4,5-diphenyl-1,3-thiazol-2-yl)butanamide
CID 4099246
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-methylsulfanylbenzamide
CID 43980747

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid (CID 171750298) is 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid is CC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is WHJUIGMNKWTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-16(24(29)30)15-27-25-28-22(23(31-25)20-5-3-2-4-6-20)19-9-7-17(8-10-19)18-11-13-21(26)14-12-18/h2-14,16H,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid?
3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 432.52 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 171750298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).