2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid

C22H23NO5S — CID 162757324

IUPAC2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC(C)(C)O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H23NO5S/c1-13-20(29-19(23-13)11-28-12-22(2,3)27)16-6-4-5-14(9-16)15-7-8-17(21(25)26)18(24)10-15/h4-10,24,27H,11-12H2,1-3H3,(H,25,26)
InChIKeyUYKUEBRYMXVXHB-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.48
Rot. Bonds7

About 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757324) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757324
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC(C)(C)O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H23NO5S/c1-13-20(29-19(23-13)11-28-12-22(2,3)27)16-6-4-5-14(9-16)15-7-8-17(21(25)26)18(24)10-15/h4-10,24,27H,11-12H2,1-3H3,(H,25,26)
InChIKeyUYKUEBRYMXVXHB-UHFFFAOYSA-N
XLogP4.48
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

US20230348450, Example 105
CID 162757207
US20230348450, Example 320
CID 162757111
US20230348450, Example 312
CID 162757128
US20230348450, Example 292
CID 162757217
US20230348450, Example 104
CID 162757295
US20230348450, Example 317
CID 162757311
US20230348450, Example 81
CID 162757052
US20230348450, Example 276
CID 162757072
US20230348450, Example 103
CID 162757088
US20230348450, Example 295
CID 162757117
US20230348450, Example 108
CID 162757132
US20230348450, Example 289
CID 162757175

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757324) is 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COCC(C)(C)O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is UYKUEBRYMXVXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-13-20(29-19(23-13)11-28-12-22(2,3)27)16-6-4-5-14(9-16)15-7-8-17(21(25)26)18(24)10-15/h4-10,24,27H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 413.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).