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

C16H13FN2O2S — CID 4660574

IUPACN-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C16H13FN2O2S/c17-11-5-1-2-6-12(11)18-15(20)9-10-19-13-7-3-4-8-14(13)21-16(19)22/h1-8H,9-10H2,(H,18,20)
InChIKeyROIFPOHUISHMIH-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.13
Rot. Bonds4

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

N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 4660574) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID4660574
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC NameN-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C16H13FN2O2S/c17-11-5-1-2-6-12(11)18-15(20)9-10-19-13-7-3-4-8-14(13)21-16(19)22/h1-8H,9-10H2,(H,18,20)
InChIKeyROIFPOHUISHMIH-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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 4660574) is N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is ROIFPOHUISHMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-5-1-2-6-12(11)18-15(20)9-10-19-13-7-3-4-8-14(13)21-16(19)22/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(2-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-(2-fluorophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 4660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).