5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C22H16FN5O4S — CID 162757218

IUPAC5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H16FN5O4S/c1-11-20(33-19(26-11)10-24-21(30)17-6-3-7-25-28-17)16-5-2-4-15(27-16)12-9-18(29)13(22(31)32)8-14(12)23/h2-9,29H,10H2,1H3,(H,24,30)(H,31,32)
InChIKeyOZMZSMBZEUMGBO-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.44
Rot. Bonds6

About 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757218) has the molecular formula C22H16FN5O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757218
Molecular FormulaC22H16FN5O4S
Molecular Weight465.47 g/mol
Exact Mass465.09
IUPAC Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H16FN5O4S/c1-11-20(33-19(26-11)10-24-21(30)17-6-3-7-25-28-17)16-5-2-4-15(27-16)12-9-18(29)13(22(31)32)8-14(12)23/h2-9,29H,10H2,1H3,(H,24,30)(H,31,32)
InChIKeyOZMZSMBZEUMGBO-UHFFFAOYSA-N
XLogP3.44
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757218) is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is OZMZSMBZEUMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S/c1-11-20(33-19(26-11)10-24-21(30)17-6-3-7-25-28-17)16-5-2-4-15(27-16)12-9-18(29)13(22(31)32)8-14(12)23/h2-9,29H,10H2,1H3,(H,24,30)(H,31,32).
What are the key properties of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
5-fluoro-2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 465.47 g/mol, XLogP of 3.44, 6 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-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).