N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C17H15FN2O2S — CID 5064419

IUPACN-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1F
InChIInChI=1S/C17H15FN2O2S/c1-11-6-7-12(10-13(11)18)19-16(21)8-9-20-14-4-2-3-5-15(14)22-17(20)23/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyJPDDLXSLXONEDM-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.44
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 5064419) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID5064419
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1F
InChIInChI=1S/C17H15FN2O2S/c1-11-6-7-12(10-13(11)18)19-16(21)8-9-20-14-4-2-3-5-15(14)22-17(20)23/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyJPDDLXSLXONEDM-UHFFFAOYSA-N
XLogP4.44
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.44
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-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 5064419) is N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is JPDDLXSLXONEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-11-6-7-12(10-13(11)18)19-16(21)8-9-20-14-4-2-3-5-15(14)22-17(20)23/h2-7,10H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 330.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 5064419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).