4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione

C17H14ClNO3S — CID 21408355

IUPAC4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione
SMILESCOc1ccc(-c2oc(=S)[nH]c2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H14ClNO3S/c1-20-13-8-5-11(9-14(13)21-2)16-15(19-17(23)22-16)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,23)
InChIKeyXWHLPYGZQGVTAT-UHFFFAOYSA-N
MW347.82 g/mol
LogP5.34
Rot. Bonds4

About 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione

4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione (PubChem CID 21408355) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione
PubChem CID21408355
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione
SMILESCOc1ccc(-c2oc(=S)[nH]c2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H14ClNO3S/c1-20-13-8-5-11(9-14(13)21-2)16-15(19-17(23)22-16)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,23)
InChIKeyXWHLPYGZQGVTAT-UHFFFAOYSA-N
XLogP5.34
TPSA47.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.82
LogP ≤ 55.34
H-Bond Donors ≤ 51
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 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione (CID 21408355) is 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione is COc1ccc(-c2oc(=S)[nH]c2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is XWHLPYGZQGVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-20-13-8-5-11(9-14(13)21-2)16-15(19-17(23)22-16)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,23).
What are the key properties of 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione?
4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 347.82 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).