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

C22H21NO4S — CID 162757296

IUPAC4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COC2CCOC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO4S/c1-14-21(28-20(23-14)13-27-19-9-10-26-12-19)18-4-2-3-17(11-18)15-5-7-16(8-6-15)22(24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyAAMJWSKGBZAGKK-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.79
Rot. Bonds6

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

4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757296) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757296
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COC2CCOC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO4S/c1-14-21(28-20(23-14)13-27-19-9-10-26-12-19)18-4-2-3-17(11-18)15-5-7-16(8-6-15)22(24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyAAMJWSKGBZAGKK-UHFFFAOYSA-N
XLogP4.79
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20230348450, Example 67
CID 162757112
US20230348450, Example 252
CID 162757248
US20230348450, Example 335
CID 162757324
US20230348450, Example 47
CID 162757353
US20230348450, Example 297
CID 162757092
US20230348450, Example 314
CID 162757262
US20230348450, Example 270
CID 162757030
US20230348450, Example 326
CID 162757222
US20230348450, Example 46
CID 162757223
US20230348450, Example 51
CID 162757272
US20230348450, Example 45
CID 162757333
Methyl 5-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4-propyl-1,3-thiazole-2-carboxylate
CID 58359364

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757296) is 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COC2CCOC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is AAMJWSKGBZAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-14-21(28-20(23-14)13-27-19-9-10-26-12-19)18-4-2-3-17(11-18)15-5-7-16(8-6-15)22(24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).