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

C21H16FN5O4S2 — CID 162757091

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(C(C)NC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H16FN5O4S2/c1-9-17(33-19(25-9)10(2)24-18(29)14-4-3-5-23-27-14)15-8-32-20(26-15)11-7-16(28)12(21(30)31)6-13(11)22/h3-8,10,28H,1-2H3,(H,24,29)(H,30,31)
InChIKeyKPTWCVKQLFLJPG-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.07
Rot. Bonds6

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757091) has the molecular formula C21H16FN5O4S2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-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-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757091
Molecular FormulaC21H16FN5O4S2
Molecular Weight485.52 g/mol
Exact Mass485.06
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(C(C)NC(=O)c2cccnn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H16FN5O4S2/c1-9-17(33-19(25-9)10(2)24-18(29)14-4-3-5-23-27-14)15-8-32-20(26-15)11-7-16(28)12(21(30)31)6-13(11)22/h3-8,10,28H,1-2H3,(H,24,29)(H,30,31)
InChIKeyKPTWCVKQLFLJPG-UHFFFAOYSA-N
XLogP4.07
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 199
CID 162757024
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 127
CID 162757082
US20230348450, Example 198
CID 162757089
US20230348450, Example 171
CID 162757102
US20230348450, Example 169
CID 162757104
US20230348450, Example 150
CID 162757135
US20230348450, Example 191
CID 162757136
US20230348450, Example 141
CID 162757148

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-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-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757091) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-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-(pyridazine-3-carbonylamino)ethyl]-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-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(C(C)NC(=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-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is KPTWCVKQLFLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S2/c1-9-17(33-19(25-9)10(2)24-18(29)14-4-3-5-23-27-14)15-8-32-20(26-15)11-7-16(28)12(21(30)31)6-13(11)22/h3-8,10,28H,1-2H3,(H,24,29)(H,30,31).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 485.52 g/mol, XLogP of 4.07, 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-[1-(pyridazine-3-carbonylamino)ethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).