(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one

C24H15N3O3S — CID 2816228

IUPAC(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C24H15N3O3S/c28-21(17-12-6-2-7-13-17)22-25-27(18-14-8-3-9-15-18)23(31-22)19-20(26-30-24(19)29)16-10-4-1-5-11-16/h1-15H/b23-19+
InChIKeyXWDWAQQYAOCWQI-FCDQGJHFSA-N
MW425.47 g/mol
LogP4.61
Rot. Bonds4

About (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one

(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one (PubChem CID 2816228) has the molecular formula C24H15N3O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
PubChem CID2816228
Molecular FormulaC24H15N3O3S
Molecular Weight425.47 g/mol
Exact Mass425.08
IUPAC Name(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C24H15N3O3S/c28-21(17-12-6-2-7-13-17)22-25-27(18-14-8-3-9-15-18)23(31-22)19-20(26-30-24(19)29)16-10-4-1-5-11-16/h1-15H/b23-19+
InChIKeyXWDWAQQYAOCWQI-FCDQGJHFSA-N
XLogP4.61
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one (CID 2816228) is (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The InChIKey is XWDWAQQYAOCWQI-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H15N3O3S/c28-21(17-12-6-2-7-13-17)22-25-27(18-14-8-3-9-15-18)23(31-22)19-20(26-30-24(19)29)16-10-4-1-5-11-16/h1-15H/b23-19+.
What are the key properties of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one has a molecular weight of 425.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2816228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).