5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione

C18H18N2O2S — CID 175538728

IUPAC5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione
SMILESOC(CNc1ccccc1-c1ccccc1)Cc1c[nH]c(=S)o1
InChIInChI=1S/C18H18N2O2S/c21-14(10-15-12-20-18(23)22-15)11-19-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-9,12,14,19,21H,10-11H2,(H,20,23)
InChIKeyDVNNPJUXYGWXSR-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.02
Rot. Bonds6

About 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione

5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione (PubChem CID 175538728) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione
PubChem CID175538728
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione
SMILESOC(CNc1ccccc1-c1ccccc1)Cc1c[nH]c(=S)o1
InChIInChI=1S/C18H18N2O2S/c21-14(10-15-12-20-18(23)22-15)11-19-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-9,12,14,19,21H,10-11H2,(H,20,23)
InChIKeyDVNNPJUXYGWXSR-UHFFFAOYSA-N
XLogP4.02
TPSA61.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
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 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione (CID 175538728) is 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione is OC(CNc1ccccc1-c1ccccc1)Cc1c[nH]c(=S)o1.
What is the InChIKey of 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione?
The InChIKey is DVNNPJUXYGWXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-14(10-15-12-20-18(23)22-15)11-19-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-9,12,14,19,21H,10-11H2,(H,20,23).
What are the key properties of 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione?
5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione has a molecular weight of 326.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 175538728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).