2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

C19H22N2O3S — CID 89005875

IUPAC2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESCCCCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1
InChIInChI=1S/C19H22N2O3S/c1-2-3-12-24-15-10-8-14(9-11-15)21-17(13-19(22)20-23)16-6-4-5-7-18(16)25-21/h4-11,17,23H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyQMMYUQARZFWSAB-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.33
Rot. Bonds7

About 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (PubChem CID 89005875) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
PubChem CID89005875
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESCCCCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1
InChIInChI=1S/C19H22N2O3S/c1-2-3-12-24-15-10-8-14(9-11-15)21-17(13-19(22)20-23)16-6-4-5-7-18(16)25-21/h4-11,17,23H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyQMMYUQARZFWSAB-UHFFFAOYSA-N
XLogP4.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (CID 89005875) is 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is CCCCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The InChIKey is QMMYUQARZFWSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-3-12-24-15-10-8-14(9-11-15)21-17(13-19(22)20-23)16-6-4-5-7-18(16)25-21/h4-11,17,23H,2-3,12-13H2,1H3,(H,20,22).
What are the key properties of 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide has a molecular weight of 358.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 89005875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).