4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C24H19NO3S — CID 58127521

IUPAC4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccccc3OCc3ccccc3)cs2)cc1
InChIInChI=1S/C24H19NO3S/c26-24(27)19-12-10-17(11-13-19)14-23-25-21(16-29-23)20-8-4-5-9-22(20)28-15-18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,26,27)
InChIKeyDRCWJRWRPFEMPR-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.68
Rot. Bonds7

About 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 58127521) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID58127521
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccccc3OCc3ccccc3)cs2)cc1
InChIInChI=1S/C24H19NO3S/c26-24(27)19-12-10-17(11-13-19)14-23-25-21(16-29-23)20-8-4-5-9-22(20)28-15-18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,26,27)
InChIKeyDRCWJRWRPFEMPR-UHFFFAOYSA-N
XLogP5.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967635
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 176901735
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
2-[4-[2,4-bis(phenylmethoxy)phenyl]-1,3-thiazol-2-yl]acetic acid
CID 5128355
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
2-(2-benzyl-1,3-thiazol-4-yl)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 38858056
1-[4-(5-tert-butyl-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4036816
2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 54431299
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 58127521) is 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2nc(-c3ccccc3OCc3ccccc3)cs2)cc1.
What is the InChIKey of 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is DRCWJRWRPFEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c26-24(27)19-12-10-17(11-13-19)14-23-25-21(16-29-23)20-8-4-5-9-22(20)28-15-18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,26,27).
What are the key properties of 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58127521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).