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

C24H18N2O2S — CID 58082016

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

(4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 58082016) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 58082016
• Molecular Formula: C24H18N2O2S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.11
• IUPAC Name: (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: CCN1/C(=C/C=C2\C(=O)ON=C2c2ccccc2)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C24H18N2O2S/c1-2-26-20-14-12-16-8-6-7-11-18(16)23(20)29-21(26)15-13-19-22(25-28-24(19)27)17-9-4-3-5-10-17/h3-15H,2H2,1H3/b19-13-,21-15-
• InChIKey: OUIWOSACXORWDF-AYEUEKJESA-N
• XLogP: 5.50
• TPSA: 41.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (CID 58082016) is (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is CCN1/C(=C/C=C2\C(=O)ON=C2c2ccccc2)Sc2c1ccc1ccccc21.

What is the InChIKey of (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?

The InChIKey is OUIWOSACXORWDF-AYEUEKJESA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-2-26-20-14-12-16-8-6-7-11-18(16)23(20)29-21(26)15-13-19-22(25-28-24(19)27)17-9-4-3-5-10-17/h3-15H,2H2,1H3/b19-13-,21-15-.

What are the key properties of (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?

(4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 398.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 58082016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).