N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C16H14N2O3S — CID 5122559

IUPACN-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1
InChIInChI=1S/C16H14N2O3S/c19-12-5-3-4-11(10-12)17-15(20)8-9-18-13-6-1-2-7-14(13)21-16(18)22/h1-7,10,19H,8-9H2,(H,17,20)
InChIKeySUNNMCQTMZRKQQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.70
Rot. Bonds4

About N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 5122559) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID5122559
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1
InChIInChI=1S/C16H14N2O3S/c19-12-5-3-4-11(10-12)17-15(20)8-9-18-13-6-1-2-7-14(13)21-16(18)22/h1-7,10,19H,8-9H2,(H,17,20)
InChIKeySUNNMCQTMZRKQQ-UHFFFAOYSA-N
XLogP3.70
TPSA67.40 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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3596457
N-cycloheptyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3617496
N-(2-fluorophenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 4660574
N-(3-methoxyphenyl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 775853
N-2,3-dihydro-1,4-benzodioxin-6-yl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3235668
N-(2,5-diethoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3241900
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzoxazole-2(3H)-thione
CID 3601413
1-(4-Phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
CID 4087177
N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4660575
N-isopropyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 5064408
N-propyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 4087175
N-cyclohexyl-N-methyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 4133200

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 5122559) is N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is SUNNMCQTMZRKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-12-5-3-4-11(10-12)17-15(20)8-9-18-13-6-1-2-7-14(13)21-16(18)22/h1-7,10,19H,8-9H2,(H,17,20).
What are the key properties of N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 314.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 5122559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).