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

C18H11N3O2S — CID 34924450

IUPAC2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile
SMILESN#CCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C18H11N3O2S/c19-10-11-21-13-8-4-5-9-14(13)24-17(21)15-18(22)23-16(20-15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyZYNOHHLXJBLCDB-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.29
Rot. Bonds2

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

2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile (PubChem CID 34924450) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile
PubChem CID34924450
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile
SMILESN#CCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21
InChIInChI=1S/C18H11N3O2S/c19-10-11-21-13-8-4-5-9-14(13)24-17(21)15-18(22)23-16(20-15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyZYNOHHLXJBLCDB-UHFFFAOYSA-N
XLogP3.29
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.29
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'}

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Related Compounds

Phenylmethyl 2-oxo-3(2H)-benzothiazoleacetate
CID 147467
benzyl (2-imino-1,3-benzothiazol-3(2H)-yl)acetate hydrochloride
CID 7060490
(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 22887448
(5E)-5-[(2E,4E,6Z)-6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile
CID 59066858
4-(3-Methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 72038683
5-[6-(3-Ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile
CID 72505684
4-[2-(3-Ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-phenyl-1,3-oxazol-5-one
CID 88336856
3-methylbenzyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 4338917
4-(3-Ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 4610428
(4E)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 6163541
4-(3-Methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 24020826
(4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 25250696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile (CID 34924450) is 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile is N#CCN1C(=C2N=C(c3ccccc3)OC2=O)Sc2ccccc21.
What is the InChIKey of 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile?
The InChIKey is ZYNOHHLXJBLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S/c19-10-11-21-13-8-4-5-9-14(13)24-17(21)15-18(22)23-16(20-15)12-6-2-1-3-7-12/h1-9H,11H2.
What are the key properties of 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile?
2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile has a molecular weight of 333.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-1,3-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 34924450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).