(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

C17H15NOS — CID 2061022

IUPAC(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCCN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H15NOS/c1-2-18-14-10-6-7-11-16(14)20-17(18)12-15(19)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b17-12+
InChIKeyHDXLIZUCUNCQPF-SFQUDFHCSA-N
MW281.38 g/mol
LogP4.34
Rot. Bonds3

About (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (PubChem CID 2061022) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
PubChem CID2061022
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCCN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H15NOS/c1-2-18-14-10-6-7-11-16(14)20-17(18)12-15(19)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b17-12+
InChIKeyHDXLIZUCUNCQPF-SFQUDFHCSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
CID 70375342
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
1-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylpropan-2-one
CID 54284151
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The IUPAC name of (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (CID 2061022) is (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is CCN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The InChIKey is HDXLIZUCUNCQPF-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H15NOS/c1-2-18-14-10-6-7-11-16(14)20-17(18)12-15(19)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b17-12+.
What are the key properties of (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone has a molecular weight of 281.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 2061022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).