4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C25H24N2O3S — CID 25109448

IUPAC4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H24N2O3S/c28-24(29)12-6-7-19-13-15-21(16-14-19)30-18-17-27(20-8-2-1-3-9-20)25-26-22-10-4-5-11-23(22)31-25/h1-5,8-11,13-16H,6-7,12,17-18H2,(H,28,29)
InChIKeySWPBTPOWFVPQIU-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.92
Rot. Bonds10

About 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 25109448) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
PubChem CID25109448
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H24N2O3S/c28-24(29)12-6-7-19-13-15-21(16-14-19)30-18-17-27(20-8-2-1-3-9-20)25-26-22-10-4-5-11-23(22)31-25/h1-5,8-11,13-16H,6-7,12,17-18H2,(H,28,29)
InChIKeySWPBTPOWFVPQIU-UHFFFAOYSA-N
XLogP5.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic 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-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 25109448) is 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The InChIKey is SWPBTPOWFVPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-24(29)12-6-7-19-13-15-21(16-14-19)30-18-17-27(20-8-2-1-3-9-20)25-26-22-10-4-5-11-23(22)31-25/h1-5,8-11,13-16H,6-7,12,17-18H2,(H,28,29).
What are the key properties of 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 432.55 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 25109448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).