4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one

C24H20N2O2S — CID 54434404

IUPAC4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1C(=CC2=CC(=C3C(=O)ON=C3c3ccccc3)CCC2)Sc2ccccc21
InChIInChI=1S/C24H20N2O2S/c1-26-19-12-5-6-13-20(19)29-21(26)15-16-8-7-11-18(14-16)22-23(25-28-24(22)27)17-9-3-2-4-10-17/h2-6,9-10,12-15H,7-8,11H2,1H3
InChIKeyWJSRUUUWXPFDGU-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.44
Rot. Bonds2

About 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one

4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 54434404) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID54434404
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1C(=CC2=CC(=C3C(=O)ON=C3c3ccccc3)CCC2)Sc2ccccc21
InChIInChI=1S/C24H20N2O2S/c1-26-19-12-5-6-13-20(19)29-21(26)15-16-8-7-11-18(14-16)22-23(25-28-24(22)27)17-9-3-2-4-10-17/h2-6,9-10,12-15H,7-8,11H2,1H3
InChIKeyWJSRUUUWXPFDGU-UHFFFAOYSA-N
XLogP5.44
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.44
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-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one (CID 54434404) is 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one is CN1C(=CC2=CC(=C3C(=O)ON=C3c3ccccc3)CCC2)Sc2ccccc21.
What is the InChIKey of 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is WJSRUUUWXPFDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-26-19-12-5-6-13-20(19)29-21(26)15-16-8-7-11-18(14-16)22-23(25-28-24(22)27)17-9-3-2-4-10-17/h2-6,9-10,12-15H,7-8,11H2,1H3.
What are the key properties of 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one?
4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 400.50 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 54434404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).