2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid

C20H21NO4S — CID 71452275

IUPAC2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-20(2,18(22)23)25-15-11-9-14(10-12-15)6-5-13-24-19-21-16-7-3-4-8-17(16)26-19/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,23)
InChIKeyHRBOXTXPCULZRY-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.55
Rot. Bonds8

About 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71452275) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid
PubChem CID71452275
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-20(2,18(22)23)25-15-11-9-14(10-12-15)6-5-13-24-19-21-16-7-3-4-8-17(16)26-19/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,23)
InChIKeyHRBOXTXPCULZRY-UHFFFAOYSA-N
XLogP4.55
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid (CID 71452275) is 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HRBOXTXPCULZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-20(2,18(22)23)25-15-11-9-14(10-12-15)6-5-13-24-19-21-16-7-3-4-8-17(16)26-19/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 371.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yloxy)propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).