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

C19H20N2O2S — CID 136948201

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)11-17(23)20-12-8-9-15(22)13(10-12)18-21-14-6-4-5-7-16(14)24-18/h4-10,22H,11H2,1-3H3,(H,20,23)
InChIKeyMSUPFNAKTNJRLP-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.04
Rot. Bonds3

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide (PubChem CID 136948201) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
PubChem CID136948201
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)11-17(23)20-12-8-9-15(22)13(10-12)18-21-14-6-4-5-7-16(14)24-18/h4-10,22H,11H2,1-3H3,(H,20,23)
InChIKeyMSUPFNAKTNJRLP-UHFFFAOYSA-N
XLogP5.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.04
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]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
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-(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-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide (CID 136948201) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide?
The InChIKey is MSUPFNAKTNJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)11-17(23)20-12-8-9-15(22)13(10-12)18-21-14-6-4-5-7-16(14)24-18/h4-10,22H,11H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide has a molecular weight of 340.45 g/mol, XLogP of 5.04, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 136948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).