N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide

C16H14N2O3S — CID 45494796

IUPACN-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1sc2ccccc2c1=O)Nc1ccc(O)cc1
InChIInChI=1S/C16H14N2O3S/c19-12-7-5-11(6-8-12)17-15(20)9-10-18-16(21)13-3-1-2-4-14(13)22-18/h1-8,19H,9-10H2,(H,17,20)
InChIKeyAIXYUGMJMGAMQR-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.80
Rot. Bonds4

About N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide

N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 45494796) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID45494796
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1sc2ccccc2c1=O)Nc1ccc(O)cc1
InChIInChI=1S/C16H14N2O3S/c19-12-7-5-11(6-8-12)17-15(20)9-10-18-16(21)13-3-1-2-4-14(13)22-18/h1-8,19H,9-10H2,(H,17,20)
InChIKeyAIXYUGMJMGAMQR-UHFFFAOYSA-N
XLogP2.80
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45493521
N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 45493617
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45491341
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
CID 10806173
N-(2-hydroxyphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 52900723
N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515047
2-(5-bromopentyl)-1,2-benzothiazol-3-one
CID 71347664
3-amino-N-(4-hydroxyphenyl)propanamide
CID 43710647
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
N-(2-methylphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 44968084
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 56670281

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide (CID 45494796) is N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCn1sc2ccccc2c1=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is AIXYUGMJMGAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-12-7-5-11(6-8-12)17-15(20)9-10-18-16(21)13-3-1-2-4-14(13)22-18/h1-8,19H,9-10H2,(H,17,20).
What are the key properties of N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 314.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 45494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).