2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid

C17H12FN3O4S — CID 86593078

IUPAC2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid
SMILESO=C(Nc1nccs1)Nc1cc(F)ccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C17H12FN3O4S/c18-10-5-6-14(25-13-4-2-1-3-11(13)15(22)23)12(9-10)20-16(24)21-17-19-7-8-26-17/h1-9H,(H,22,23)(H2,19,20,21,24)
InChIKeyLGCXCIRDMRNXJP-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.42
Rot. Bonds5

About 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid

2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid (PubChem CID 86593078) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid
PubChem CID86593078
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid
SMILESO=C(Nc1nccs1)Nc1cc(F)ccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C17H12FN3O4S/c18-10-5-6-14(25-13-4-2-1-3-11(13)15(22)23)12(9-10)20-16(24)21-17-19-7-8-26-17/h1-9H,(H,22,23)(H2,19,20,21,24)
InChIKeyLGCXCIRDMRNXJP-UHFFFAOYSA-N
XLogP4.42
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid?
The IUPAC name of 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid (CID 86593078) is 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid.
What is the SMILES notation for 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid?
The canonical SMILES for 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid is O=C(Nc1nccs1)Nc1cc(F)ccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid?
The InChIKey is LGCXCIRDMRNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c18-10-5-6-14(25-13-4-2-1-3-11(13)15(22)23)12(9-10)20-16(24)21-17-19-7-8-26-17/h1-9H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid?
2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)phenoxy]benzoic acid is sourced from PubChem (CID 86593078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).