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

C21H15FN4O4S2 — CID 162757101

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H15FN4O4S2/c1-10-19(32-18(25-10)8-23-20(28)15-3-2-4-24-26-15)11-5-17(31-9-11)12-7-16(27)13(21(29)30)6-14(12)22/h2-7,9,27H,8H2,1H3,(H,23,28)(H,29,30)
InChIKeyFFEGFKBMNMDECD-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.11
Rot. Bonds6

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 162757101) has the molecular formula C21H15FN4O4S2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-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]thiophen-2-yl]benzoic acid
PubChem CID162757101
Molecular FormulaC21H15FN4O4S2
Molecular Weight470.51 g/mol
Exact Mass470.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H15FN4O4S2/c1-10-19(32-18(25-10)8-23-20(28)15-3-2-4-24-26-15)11-5-17(31-9-11)12-7-16(27)13(21(29)30)6-14(12)22/h2-7,9,27H,8H2,1H3,(H,23,28)(H,29,30)
InChIKeyFFEGFKBMNMDECD-UHFFFAOYSA-N
XLogP4.11
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.11
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-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-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]thiophen-2-yl]benzoic acid (CID 162757101) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-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]thiophen-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]thiophen-2-yl]benzoic acid is Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is FFEGFKBMNMDECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S2/c1-10-19(32-18(25-10)8-23-20(28)15-3-2-4-24-26-15)11-5-17(31-9-11)12-7-16(27)13(21(29)30)6-14(12)22/h2-7,9,27H,8H2,1H3,(H,23,28)(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]thiophen-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 470.51 g/mol, XLogP of 4.11, 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-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 162757101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).