(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one

C21H16N2O2S — CID 59000382

IUPAC(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1/C(=C/C=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C21H16N2O2S/c1-23-17-12-6-7-13-18(17)26-19(23)14-8-5-11-16-20(22-25-21(16)24)15-9-3-2-4-10-15/h2-14H,1H3/b8-5+,16-11+,19-14-
InChIKeyFNNASILXWPVZBN-WCLSPOPMSA-N
MW360.44 g/mol
LogP4.51
Rot. Bonds3

About (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one

(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 59000382) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID59000382
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1/C(=C/C=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C21H16N2O2S/c1-23-17-12-6-7-13-18(17)26-19(23)14-8-5-11-16-20(22-25-21(16)24)15-9-3-2-4-10-15/h2-14H,1H3/b8-5+,16-11+,19-14-
InChIKeyFNNASILXWPVZBN-WCLSPOPMSA-N
XLogP4.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.51
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-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one (CID 59000382) is (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one is CN1/C(=C/C=C/C=C2/C(=O)ON=C2c2ccccc2)Sc2ccccc21.
What is the InChIKey of (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is FNNASILXWPVZBN-WCLSPOPMSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-23-17-12-6-7-13-18(17)26-19(23)14-8-5-11-16-20(22-25-21(16)24)15-9-3-2-4-10-15/h2-14H,1H3/b8-5+,16-11+,19-14-.
What are the key properties of (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 360.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E,4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 59000382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).