2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid

C22H18FN3O3S — CID 18324473

IUPAC2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(OCCn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-4-1-15(2-5-17)19-13-16(3-6-18(19)22(27)28)20(21-25-8-12-30-21)29-11-10-26-9-7-24-14-26/h1-9,12-14,20H,10-11H2,(H,27,28)
InChIKeyVUHWVEIYUMYCMH-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.65
Rot. Bonds8

About 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid

2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid (PubChem CID 18324473) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid
PubChem CID18324473
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(OCCn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-4-1-15(2-5-17)19-13-16(3-6-18(19)22(27)28)20(21-25-8-12-30-21)29-11-10-26-9-7-24-14-26/h1-9,12-14,20H,10-11H2,(H,27,28)
InChIKeyVUHWVEIYUMYCMH-UHFFFAOYSA-N
XLogP4.65
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid (CID 18324473) is 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(C(OCCn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid?
The InChIKey is VUHWVEIYUMYCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-17-4-1-15(2-5-17)19-13-16(3-6-18(19)22(27)28)20(21-25-8-12-30-21)29-11-10-26-9-7-24-14-26/h1-9,12-14,20H,10-11H2,(H,27,28).
What are the key properties of 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid?
2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[2-imidazol-1-ylethoxy(1,3-thiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 18324473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).