4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one

C18H14N2O2S — CID 4610428

IUPAC4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C18H14N2O2S/c1-2-20-13-10-6-7-11-14(13)23-17(20)15-18(21)22-16(19-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyONDNRSSGBQIXAB-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.79
Rot. Bonds2

About 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one

4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 4610428) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID4610428
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C18H14N2O2S/c1-2-20-13-10-6-7-11-14(13)23-17(20)15-18(21)22-16(19-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyONDNRSSGBQIXAB-UHFFFAOYSA-N
XLogP3.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (CID 4610428) is 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is CCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21.
What is the InChIKey of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ONDNRSSGBQIXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-2-20-13-10-6-7-11-14(13)23-17(20)15-18(21)22-16(19-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 322.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 4610428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).