5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione

C17H15ClN2OS — CID 54459047

IUPAC5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCN(C)c1ccc(-c2oc(=S)[nH]c2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2OS/c1-20(2)12-8-9-13(14(18)10-12)16-15(19-17(22)21-16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,22)
InChIKeyXAHQBDQYBPRVJG-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.39
Rot. Bonds3

About 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione

5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 54459047) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID54459047
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCN(C)c1ccc(-c2oc(=S)[nH]c2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2OS/c1-20(2)12-8-9-13(14(18)10-12)16-15(19-17(22)21-16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,22)
InChIKeyXAHQBDQYBPRVJG-UHFFFAOYSA-N
XLogP5.39
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione (CID 54459047) is 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione is CN(C)c1ccc(-c2oc(=S)[nH]c2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is XAHQBDQYBPRVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-20(2)12-8-9-13(14(18)10-12)16-15(19-17(22)21-16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,22).
What are the key properties of 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione?
5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 330.84 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 54459047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).