(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one

C20H16N2O2S — CID 59561623

IUPAC(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN1/C(=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H16N2O2S/c1-2-22-16-10-6-7-11-17(16)25-18(22)13-12-15-19(21-24-20(15)23)14-8-4-3-5-9-14/h3-13H,2H2,1H3/b15-12+,18-13-
InChIKeyAXZVOQSFGVEZNX-MNPLYOLFSA-N
MW348.43 g/mol
LogP4.35
Rot. Bonds3

About (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one

(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 59561623) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID59561623
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN1/C(=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H16N2O2S/c1-2-22-16-10-6-7-11-17(16)25-18(22)13-12-15-19(21-24-20(15)23)14-8-4-3-5-9-14/h3-13H,2H2,1H3/b15-12+,18-13-
InChIKeyAXZVOQSFGVEZNX-MNPLYOLFSA-N
XLogP4.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (CID 59561623) is (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is CCN1/C(=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21.
What is the InChIKey of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is AXZVOQSFGVEZNX-MNPLYOLFSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-2-22-16-10-6-7-11-17(16)25-18(22)13-12-15-19(21-24-20(15)23)14-8-4-3-5-9-14/h3-13H,2H2,1H3/b15-12+,18-13-.
What are the key properties of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 348.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 59561623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).