4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid

C16H13FN4O2S — CID 22019056

IUPAC4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C16H13FN4O2S/c17-12-5-4-10(15(22)23)7-13(12)19-8-11-9-20-16(24-11)21-14-3-1-2-6-18-14/h1-7,9,19H,8H2,(H,22,23)(H,18,20,21)
InChIKeyXSRNYUNFNFTNCM-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.73
Rot. Bonds6

About 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid

4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid (PubChem CID 22019056) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid
PubChem CID22019056
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C16H13FN4O2S/c17-12-5-4-10(15(22)23)7-13(12)19-8-11-9-20-16(24-11)21-14-3-1-2-6-18-14/h1-7,9,19H,8H2,(H,22,23)(H,18,20,21)
InChIKeyXSRNYUNFNFTNCM-UHFFFAOYSA-N
XLogP3.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid (CID 22019056) is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid is O=C(O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid?
The InChIKey is XSRNYUNFNFTNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c17-12-5-4-10(15(22)23)7-13(12)19-8-11-9-20-16(24-11)21-14-3-1-2-6-18-14/h1-7,9,19H,8H2,(H,22,23)(H,18,20,21).
What are the key properties of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid?
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid is sourced from PubChem (CID 22019056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).