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

C23H23NO4S — CID 162757223

IUPAC4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC2CCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H23NO4S/c1-15-22(29-21(24-15)14-27-13-20-6-3-11-28-20)19-5-2-4-18(12-19)16-7-9-17(10-8-16)23(25)26/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,26)
InChIKeyQCACWZFRVDHUJS-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.18
Rot. Bonds7

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

4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757223) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757223
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC2CCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H23NO4S/c1-15-22(29-21(24-15)14-27-13-20-6-3-11-28-20)19-5-2-4-18(12-19)16-7-9-17(10-8-16)23(25)26/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,26)
InChIKeyQCACWZFRVDHUJS-UHFFFAOYSA-N
XLogP5.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20230348450, Example 67
CID 162757112
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 51
CID 162757272
US20230348450, Example 44
CID 162757296
US20230348450, Example 45
CID 162757333
Methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate
CID 58359377
8-(2,4-Dimethyl-1,3-thiazol-5-yl)-7-fluoronaphthalene-2-carboxylic acid
CID 58553227

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757223) is 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COCC2CCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is QCACWZFRVDHUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-15-22(29-21(24-15)14-27-13-20-6-3-11-28-20)19-5-2-4-18(12-19)16-7-9-17(10-8-16)23(25)26/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-(oxolan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 409.51 g/mol, XLogP of 5.18, 7 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-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).