(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one

C21H14N2O2S — CID 58659820

IUPAC(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
SMILESCN1/C(=C2\C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H14N2O2S/c1-23-19-15-10-6-5-7-13(15)11-12-16(19)26-20(23)17-18(22-25-21(17)24)14-8-3-2-4-9-14/h2-12H,1H3/b20-17+
InChIKeyZCRWLRLGMZUHNF-LVZFUZTISA-N
MW358.42 g/mol
LogP4.55
Rot. Bonds1

About (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one

(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one (PubChem CID 58659820) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
PubChem CID58659820
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
SMILESCN1/C(=C2\C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H14N2O2S/c1-23-19-15-10-6-5-7-13(15)11-12-16(19)26-20(23)17-18(22-25-21(17)24)14-8-3-2-4-9-14/h2-12H,1H3/b20-17+
InChIKeyZCRWLRLGMZUHNF-LVZFUZTISA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.55
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-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one (CID 58659820) is (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one is CN1/C(=C2\C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21.
What is the InChIKey of (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
The InChIKey is ZCRWLRLGMZUHNF-LVZFUZTISA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-23-19-15-10-6-5-7-13(15)11-12-16(19)26-20(23)17-18(22-25-21(17)24)14-8-3-2-4-9-14/h2-12H,1H3/b20-17+.
What are the key properties of (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one?
(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one has a molecular weight of 358.42 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 58659820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).