4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid

C22H15FN2O4S2 — CID 35271938

IUPAC4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESO=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1
InChIInChI=1S/C22H15FN2O4S2/c23-15-5-7-16(8-6-15)29-11-20(26)25-22-24-17(12-30-22)19-10-9-18(31-19)13-1-3-14(4-2-13)21(27)28/h1-10,12H,11H2,(H,27,28)(H,24,25,26)
InChIKeyKHEPCEZKENDCRI-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.39
Rot. Bonds7

About 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid

4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid (PubChem CID 35271938) has the molecular formula C22H15FN2O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
PubChem CID35271938
Molecular FormulaC22H15FN2O4S2
Molecular Weight454.50 g/mol
Exact Mass454.05
IUPAC Name4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESO=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1
InChIInChI=1S/C22H15FN2O4S2/c23-15-5-7-16(8-6-15)29-11-20(26)25-22-24-17(12-30-22)19-10-9-18(31-19)13-1-3-14(4-2-13)21(27)28/h1-10,12H,11H2,(H,27,28)(H,24,25,26)
InChIKeyKHEPCEZKENDCRI-UHFFFAOYSA-N
XLogP5.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid with MolForge

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(4-phenylphenoxy)acetamide
CID 19178667
4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
CID 35271878
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)acetamide
CID 8801298
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)acetamide
CID 17012865
2-(4-methoxyphenyl)-N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]acetamide
CID 35271838
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
2-(4-tert-butylphenoxy)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178615
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-cyanophenoxy)acetamide
CID 8780817
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-phenoxyacetamide
CID 3647343
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 28861376
2-(2-bromophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178781

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid (CID 35271938) is 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid is O=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1.
What is the InChIKey of 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The InChIKey is KHEPCEZKENDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S2/c23-15-5-7-16(8-6-15)29-11-20(26)25-22-24-17(12-30-22)19-10-9-18(31-19)13-1-3-14(4-2-13)21(27)28/h1-10,12H,11H2,(H,27,28)(H,24,25,26).
What are the key properties of 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 35271938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).