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

C17H12N2O2S — CID 22887448

IUPAC(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN1/C(=C2\N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C17H12N2O2S/c1-19-12-9-5-6-10-13(12)22-16(19)14-17(20)21-15(18-14)11-7-3-2-4-8-11/h2-10H,1H3/b16-14+
InChIKeyYMXMWQDLWZUDCR-JQIJEIRASA-N
MW308.36 g/mol
LogP3.40
Rot. Bonds1

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

(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 22887448) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID22887448
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN1/C(=C2\N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C17H12N2O2S/c1-19-12-9-5-6-10-13(12)22-16(19)14-17(20)21-15(18-14)11-7-3-2-4-8-11/h2-10H,1H3/b16-14+
InChIKeyYMXMWQDLWZUDCR-JQIJEIRASA-N
XLogP3.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.40
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 (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (CID 22887448) is (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is CN1/C(=C2\N=C(c3ccccc3)OC2=O)Sc2ccccc21.
What is the InChIKey of (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is YMXMWQDLWZUDCR-JQIJEIRASA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-19-12-9-5-6-10-13(12)22-16(19)14-17(20)21-15(18-14)11-7-3-2-4-8-11/h2-10H,1H3/b16-14+.
What are the key properties of (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 308.36 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 22887448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).