N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide

C19H20N2O2S — CID 135477376

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C19H20N2O2S/c1-11-9-12(20-18(23)19(2,3)4)10-13(16(11)22)17-21-14-7-5-6-8-15(14)24-17/h5-10,22H,1-4H3,(H,20,23)
InChIKeyLVXLKSZFZBFQHO-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.96
Rot. Bonds2

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 135477376) 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-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
PubChem CID135477376
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C19H20N2O2S/c1-11-9-12(20-18(23)19(2,3)4)10-13(16(11)22)17-21-14-7-5-6-8-15(14)24-17/h5-10,22H,1-4H3,(H,20,23)
InChIKeyLVXLKSZFZBFQHO-UHFFFAOYSA-N
XLogP4.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.96
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-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775804
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 135775801
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4664403
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide (CID 135477376) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide is Cc1cc(NC(=O)C(C)(C)C)cc(-c2nc3ccccc3s2)c1O.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is LVXLKSZFZBFQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-11-9-12(20-18(23)19(2,3)4)10-13(16(11)22)17-21-14-7-5-6-8-15(14)24-17/h5-10,22H,1-4H3,(H,20,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 340.45 g/mol, XLogP of 4.96, 2 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-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135477376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).