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

C20H14FN5O4S2 — CID 162757102

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H14FN5O4S2/c1-9-17(32-16(24-9)7-22-18(28)13-3-2-4-23-26-13)14-8-31-19(25-14)10-6-15(27)11(20(29)30)5-12(10)21/h2-6,8,27H,7H2,1H3,(H,22,28)(H,29,30)
InChIKeyFXJRBSXPHYJHEB-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.50
Rot. Bonds6

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757102) has the molecular formula C20H14FN5O4S2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)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-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757102
Molecular FormulaC20H14FN5O4S2
Molecular Weight471.50 g/mol
Exact Mass471.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H14FN5O4S2/c1-9-17(32-16(24-9)7-22-18(28)13-3-2-4-23-26-13)14-8-31-19(25-14)10-6-15(27)11(20(29)30)5-12(10)21/h2-6,8,27H,7H2,1H3,(H,22,28)(H,29,30)
InChIKeyFXJRBSXPHYJHEB-UHFFFAOYSA-N
XLogP3.50
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)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-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757102) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)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-[(pyridazine-3-carbonylamino)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-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is FXJRBSXPHYJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4S2/c1-9-17(32-16(24-9)7-22-18(28)13-3-2-4-23-26-13)14-8-31-19(25-14)10-6-15(27)11(20(29)30)5-12(10)21/h2-6,8,27H,7H2,1H3,(H,22,28)(H,29,30).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 471.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).