2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile

C19H13N3O2S — CID 51065124

IUPAC2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile
SMILESCc1ccc(C2=N/C(=C3\Sc4ccccc4N3CC#N)C(=O)O2)cc1
InChIInChI=1S/C19H13N3O2S/c1-12-6-8-13(9-7-12)17-21-16(19(23)24-17)18-22(11-10-20)14-4-2-3-5-15(14)25-18/h2-9H,11H2,1H3/b18-16-
InChIKeyJBIAYRHVADRPES-VLGSPTGOSA-N
MW347.40 g/mol
LogP3.60
Rot. Bonds2

About 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile

2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile (PubChem CID 51065124) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile
PubChem CID51065124
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile
SMILESCc1ccc(C2=N/C(=C3\Sc4ccccc4N3CC#N)C(=O)O2)cc1
InChIInChI=1S/C19H13N3O2S/c1-12-6-8-13(9-7-12)17-21-16(19(23)24-17)18-22(11-10-20)14-4-2-3-5-15(14)25-18/h2-9H,11H2,1H3/b18-16-
InChIKeyJBIAYRHVADRPES-VLGSPTGOSA-N
XLogP3.60
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile (CID 51065124) is 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile is Cc1ccc(C2=N/C(=C3\Sc4ccccc4N3CC#N)C(=O)O2)cc1.
What is the InChIKey of 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile?
The InChIKey is JBIAYRHVADRPES-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H13N3O2S/c1-12-6-8-13(9-7-12)17-21-16(19(23)24-17)18-22(11-10-20)14-4-2-3-5-15(14)25-18/h2-9H,11H2,1H3/b18-16-.
What are the key properties of 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile?
2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile has a molecular weight of 347.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]-1,3-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 51065124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).