2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C26H23FN2O3S — CID 57384856

IUPAC2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2cccc(F)c2)n1
InChIInChI=1S/C26H23FN2O3S/c27-22-8-4-7-21(13-22)15-29(16-25-28-24(18-33-25)26(30)31)14-19-9-11-23(12-10-19)32-17-20-5-2-1-3-6-20/h1-13,18H,14-17H2,(H,30,31)
InChIKeySJRXRZXRROOFOM-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.76
Rot. Bonds10

About 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57384856) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57384856
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2cccc(F)c2)n1
InChIInChI=1S/C26H23FN2O3S/c27-22-8-4-7-21(13-22)15-29(16-25-28-24(18-33-25)26(30)31)14-19-9-11-23(12-10-19)32-17-20-5-2-1-3-6-20/h1-13,18H,14-17H2,(H,30,31)
InChIKeySJRXRZXRROOFOM-UHFFFAOYSA-N
XLogP5.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 57384856) is 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SJRXRZXRROOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c27-22-8-4-7-21(13-22)15-29(16-25-28-24(18-33-25)26(30)31)14-19-9-11-23(12-10-19)32-17-20-5-2-1-3-6-20/h1-13,18H,14-17H2,(H,30,31).
What are the key properties of 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).