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

C16H13FN2O2S — CID 4660575

IUPACN-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-3-5-12(10-11)18-15(20)8-9-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,10H,8-9H2,(H,18,20)
InChIKeyMMQLLCQBCRBZGW-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.13
Rot. Bonds4

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

N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 4660575) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID4660575
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC NameN-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-3-5-12(10-11)18-15(20)8-9-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,10H,8-9H2,(H,18,20)
InChIKeyMMQLLCQBCRBZGW-UHFFFAOYSA-N
XLogP4.13
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazole-2(3H)-thione
CID 4572191
N-[2-(methylsulfanyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 767691
N-(3-Morpholin-4-yl-propyl)-3-(2-oxo-benzooxazol-3-yl)-propionamide
CID 3163790
N-cyclohexyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3596457
4-(2-oxo-1,3-benzoxazol-3-yl)-N-phenylbutanamide
CID 4822267
N-(3-hydroxyphenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 5122559
3-(3-(2-methylpiperidin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one
CID 24892683
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
phenyl 2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 3620862
N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 5064419

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 4660575) is N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is MMQLLCQBCRBZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-4-3-5-12(10-11)18-15(20)8-9-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,10H,8-9H2,(H,18,20).
What are the key properties of N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 4660575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).