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

C23H22N2O2S2 — CID 59280765

IUPAC[2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C23H22N2O2S2/c28-22(16-8-3-1-4-9-16)18-14-26-20(24-18)12-7-13-21-25-19(15-27-21)23(29)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2
InChIKeyLQEJGXFYTPZNMH-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.59
Rot. Bonds8

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

[2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione (PubChem CID 59280765) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione.

Molecular Properties

Compound Name[2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
PubChem CID59280765
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Name[2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C23H22N2O2S2/c28-22(16-8-3-1-4-9-16)18-14-26-20(24-18)12-7-13-21-25-19(15-27-21)23(29)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2
InChIKeyLQEJGXFYTPZNMH-UHFFFAOYSA-N
XLogP4.59
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.59
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-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The IUPAC name of [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione (CID 59280765) is [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione.
What is the SMILES notation for [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The canonical SMILES for [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione is S=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1.
What is the InChIKey of [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
The InChIKey is LQEJGXFYTPZNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c28-22(16-8-3-1-4-9-16)18-14-26-20(24-18)12-7-13-21-25-19(15-27-21)23(29)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2.
What are the key properties of [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione?
[2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione has a molecular weight of 422.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione is sourced from PubChem (CID 59280765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).