4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

C25H24N2O4S — CID 164616546

IUPAC4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(CO)cc3s2)cc1
InChIInChI=1S/C25H24N2O4S/c1-31-21-9-4-17(5-10-21)12-13-27(15-18-2-7-20(8-3-18)24(29)30)25-26-22-11-6-19(16-28)14-23(22)32-25/h2-11,14,28H,12-13,15-16H2,1H3,(H,29,30)
InChIKeyGEIXFTWPZPWBLX-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.74
Rot. Bonds9

About 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 164616546) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID164616546
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(CO)cc3s2)cc1
InChIInChI=1S/C25H24N2O4S/c1-31-21-9-4-17(5-10-21)12-13-27(15-18-2-7-20(8-3-18)24(29)30)25-26-22-11-6-19(16-28)14-23(22)32-25/h2-11,14,28H,12-13,15-16H2,1H3,(H,29,30)
InChIKeyGEIXFTWPZPWBLX-UHFFFAOYSA-N
XLogP4.74
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (CID 164616546) is 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(CO)cc3s2)cc1.
What is the InChIKey of 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is GEIXFTWPZPWBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-31-21-9-4-17(5-10-21)12-13-27(15-18-2-7-20(8-3-18)24(29)30)25-26-22-11-6-19(16-28)14-23(22)32-25/h2-11,14,28H,12-13,15-16H2,1H3,(H,29,30).
What are the key properties of 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 448.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 164616546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).