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

C24H18N2O2S — CID 76662127

IUPAC4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN1C(=CC=C2C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C24H18N2O2S/c1-2-26-21(29-20-14-12-16-8-6-7-11-18(16)23(20)26)15-13-19-22(25-28-24(19)27)17-9-4-3-5-10-17/h3-15H,2H2,1H3
InChIKeyHWOSVQCEUYHHKD-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.50
Rot. Bonds3

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

4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 76662127) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID76662127
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN1C(=CC=C2C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C24H18N2O2S/c1-2-26-21(29-20-14-12-16-8-6-7-11-18(16)23(20)26)15-13-19-22(25-28-24(19)27)17-9-4-3-5-10-17/h3-15H,2H2,1H3
InChIKeyHWOSVQCEUYHHKD-UHFFFAOYSA-N
XLogP5.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.50
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 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one (CID 76662127) is 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is CCN1C(=CC=C2C(=O)ON=C2c2ccccc2)Sc2ccc3ccccc3c21.
What is the InChIKey of 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HWOSVQCEUYHHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-2-26-21(29-20-14-12-16-8-6-7-11-18(16)23(20)26)15-13-19-22(25-28-24(19)27)17-9-4-3-5-10-17/h3-15H,2H2,1H3.
What are the key properties of 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one?
4-[2-(1-ethylbenzo[e][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 4-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 76662127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).