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

C18H16N2O3S — CID 5122820

IUPACN-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-11-20-15-4-2-3-5-16(15)23-18(20)24/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyTYFPUUYTOFGOIH-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.20
Rot. Bonds5

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

N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 5122820) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID5122820
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-11-20-15-4-2-3-5-16(15)23-18(20)24/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyTYFPUUYTOFGOIH-UHFFFAOYSA-N
XLogP4.20
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 5122820) is N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is CC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is TYFPUUYTOFGOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-11-20-15-4-2-3-5-16(15)23-18(20)24/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 340.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 5122820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).