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

C18H16N2O3S — CID 3712567

IUPACN-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13-5-4-6-14(11-13)19-17(22)9-10-20-15-7-2-3-8-16(15)23-18(20)24/h2-8,11H,9-10H2,1H3,(H,19,22)
InChIKeyUXKAKFIQXGWKHU-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.20
Rot. Bonds5

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

N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3712567) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID3712567
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13-5-4-6-14(11-13)19-17(22)9-10-20-15-7-2-3-8-16(15)23-18(20)24/h2-8,11H,9-10H2,1H3,(H,19,22)
InChIKeyUXKAKFIQXGWKHU-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 3712567) is N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is CC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is UXKAKFIQXGWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(21)13-5-4-6-14(11-13)19-17(22)9-10-20-15-7-2-3-8-16(15)23-18(20)24/h2-8,11H,9-10H2,1H3,(H,19,22).
What are the key properties of N-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(3-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-(3-acetylphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3712567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).