5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid

C25H16FNO3S — CID 159035654

IUPAC5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2nc3cc(-c4ccc(C(=O)O)s4)ccc3o2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C25H16FNO3S/c1-14-12-17(4-8-19(14)15-2-6-18(26)7-3-15)24-27-20-13-16(5-9-21(20)30-24)22-10-11-23(31-22)25(28)29/h2-13H,1H3,(H,28,29)
InChIKeyJVKUJQGDVLTQIC-UHFFFAOYSA-N
MW429.47 g/mol
LogP7.04
Rot. Bonds4

About 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid

5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 159035654) has the molecular formula C25H16FNO3S and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
PubChem CID159035654
Molecular FormulaC25H16FNO3S
Molecular Weight429.47 g/mol
Exact Mass429.08
IUPAC Name5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2nc3cc(-c4ccc(C(=O)O)s4)ccc3o2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C25H16FNO3S/c1-14-12-17(4-8-19(14)15-2-6-18(26)7-3-15)24-27-20-13-16(5-9-21(20)30-24)22-10-11-23(31-22)25(28)29/h2-13H,1H3,(H,28,29)
InChIKeyJVKUJQGDVLTQIC-UHFFFAOYSA-N
XLogP7.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorescent brightener 184
CID 292429
Flunoxaprofen
CID 68869
Phenylpropanoic acid derivative, 17a
CID 44246273
3-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
CID 70681687
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
CID 70685935
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
CID 70690096
2-[Methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
CID 70692256
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
2-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid (CID 159035654) is 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid is Cc1cc(-c2nc3cc(-c4ccc(C(=O)O)s4)ccc3o2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is JVKUJQGDVLTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO3S/c1-14-12-17(4-8-19(14)15-2-6-18(26)7-3-15)24-27-20-13-16(5-9-21(20)30-24)22-10-11-23(31-22)25(28)29/h2-13H,1H3,(H,28,29).
What are the key properties of 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159035654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).