5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C22H19FN4O3S2 — CID 162757142

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(C)c2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H19FN4O3S2/c1-11(13-4-3-5-24-8-13)25-9-19-26-12(2)20(32-19)17-10-31-21(27-17)14-7-18(28)15(22(29)30)6-16(14)23/h3-8,10-11,25,28H,9H2,1-2H3,(H,29,30)
InChIKeyNBCYGUVPGUUJKI-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.03
Rot. Bonds7

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757142) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757142
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(C)c2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H19FN4O3S2/c1-11(13-4-3-5-24-8-13)25-9-19-26-12(2)20(32-19)17-10-31-21(27-17)14-7-18(28)15(22(29)30)6-16(14)23/h3-8,10-11,25,28H,9H2,1-2H3,(H,29,30)
InChIKeyNBCYGUVPGUUJKI-UHFFFAOYSA-N
XLogP5.03
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757142) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNC(C)c2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is NBCYGUVPGUUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-11(13-4-3-5-24-8-13)25-9-19-26-12(2)20(32-19)17-10-31-21(27-17)14-7-18(28)15(22(29)30)6-16(14)23/h3-8,10-11,25,28H,9H2,1-2H3,(H,29,30).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(1-pyridin-3-ylethylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).