4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C23H15Cl2NO2S2 — CID 34924396

IUPAC4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=C(Sc3ccc(Cl)cc3)Sc3ccc(Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H15Cl2NO2S2/c1-14-2-4-15(5-3-14)21-26-20(22(27)28-21)23(29-18-10-6-16(24)7-11-18)30-19-12-8-17(25)9-13-19/h2-13H,1H3
InChIKeyRILBDMZGWURQSO-UHFFFAOYSA-N
MW472.42 g/mol
LogP7.36
Rot. Bonds5

About 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 34924396) has the molecular formula C23H15Cl2NO2S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID34924396
Molecular FormulaC23H15Cl2NO2S2
Molecular Weight472.42 g/mol
Exact Mass470.99
IUPAC Name4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=C(Sc3ccc(Cl)cc3)Sc3ccc(Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H15Cl2NO2S2/c1-14-2-4-15(5-3-14)21-26-20(22(27)28-21)23(29-18-10-6-16(24)7-11-18)30-19-12-8-17(25)9-13-19/h2-13H,1H3
InChIKeyRILBDMZGWURQSO-UHFFFAOYSA-N
XLogP7.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 34924396) is 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=C(Sc3ccc(Cl)cc3)Sc3ccc(Cl)cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is RILBDMZGWURQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO2S2/c1-14-2-4-15(5-3-14)21-26-20(22(27)28-21)23(29-18-10-6-16(24)7-11-18)30-19-12-8-17(25)9-13-19/h2-13H,1H3.
What are the key properties of 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 472.42 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 34924396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).