N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide

C17H16N2O2S — CID 878103

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2O2S/c1-10(2)16(21)18-11-7-8-14(20)12(9-11)17-19-13-5-3-4-6-15(13)22-17/h3-10,20H,1-2H3,(H,18,21)
InChIKeyAXZKLPKVGXKCFJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.26
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide (PubChem CID 878103) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide
PubChem CID878103
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2O2S/c1-10(2)16(21)18-11-7-8-14(20)12(9-11)17-19-13-5-3-4-6-15(13)22-17/h3-10,20H,1-2H3,(H,18,21)
InChIKeyAXZKLPKVGXKCFJ-UHFFFAOYSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide (CID 878103) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide?
The InChIKey is AXZKLPKVGXKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10(2)16(21)18-11-7-8-14(20)12(9-11)17-19-13-5-3-4-6-15(13)22-17/h3-10,20H,1-2H3,(H,18,21).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide has a molecular weight of 312.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 878103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).