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

C18H18N2O2S — CID 135591872

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-2-3-8-17(22)19-12-9-10-15(21)13(11-12)18-20-14-6-4-5-7-16(14)23-18/h4-7,9-11,21H,2-3,8H2,1H3,(H,19,22)
InChIKeyYREZXOIPEDCWAX-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.80
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide (PubChem CID 135591872) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
PubChem CID135591872
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-2-3-8-17(22)19-12-9-10-15(21)13(11-12)18-20-14-6-4-5-7-16(14)23-18/h4-7,9-11,21H,2-3,8H2,1H3,(H,19,22)
InChIKeyYREZXOIPEDCWAX-UHFFFAOYSA-N
XLogP4.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide (CID 135591872) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide is CCCCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide?
The InChIKey is YREZXOIPEDCWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-3-8-17(22)19-12-9-10-15(21)13(11-12)18-20-14-6-4-5-7-16(14)23-18/h4-7,9-11,21H,2-3,8H2,1H3,(H,19,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide has a molecular weight of 326.42 g/mol, XLogP of 4.80, 5 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]pentanamide is sourced from PubChem (CID 135591872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).