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

C24H25NO4S — CID 162757333

IUPAC4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H25NO4S/c1-16-23(30-22(25-16)15-28-14-21-7-2-3-12-29-21)20-6-4-5-19(13-20)17-8-10-18(11-9-17)24(26)27/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3,(H,26,27)
InChIKeyTXYWFAOKGDGKPT-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.57
Rot. Bonds7

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

4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757333) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757333
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H25NO4S/c1-16-23(30-22(25-16)15-28-14-21-7-2-3-12-29-21)20-6-4-5-19(13-20)17-8-10-18(11-9-17)24(26)27/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3,(H,26,27)
InChIKeyTXYWFAOKGDGKPT-UHFFFAOYSA-N
XLogP5.57
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757333) is 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is TXYWFAOKGDGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-16-23(30-22(25-16)15-28-14-21-7-2-3-12-29-21)20-6-4-5-19(13-20)17-8-10-18(11-9-17)24(26)27/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 423.53 g/mol, XLogP of 5.57, 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-(oxan-2-ylmethoxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).