[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione

C21H18N2O2S2 — CID 59280778

IUPAC[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)C1COC(CC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C21H18N2O2S2/c26-20(14-7-3-1-4-8-14)16-12-24-18(22-16)11-19-23-17(13-25-19)21(27)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyRZNNPKDRVKKSTF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.81
Rot. Bonds6

About [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione

[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione (PubChem CID 59280778) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione.

Molecular Properties

Compound Name[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
PubChem CID59280778
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)C1COC(CC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C21H18N2O2S2/c26-20(14-7-3-1-4-8-14)16-12-24-18(22-16)11-19-23-17(13-25-19)21(27)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyRZNNPKDRVKKSTF-UHFFFAOYSA-N
XLogP3.81
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The IUPAC name of [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione (CID 59280778) is [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione.
What is the SMILES notation for [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The canonical SMILES for [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione is S=C(c1ccccc1)C1COC(CC2=NC(C(=S)c3ccccc3)CO2)=N1.
What is the InChIKey of [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The InChIKey is RZNNPKDRVKKSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c26-20(14-7-3-1-4-8-14)16-12-24-18(22-16)11-19-23-17(13-25-19)21(27)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2.
What are the key properties of [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
[2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione has a molecular weight of 394.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione is sourced from PubChem (CID 59280778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).