1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone

C11H11NOS2 — CID 163654376

IUPAC1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1/C(=C(/C)S)Sc2ccccc21
InChIInChI=1S/C11H11NOS2/c1-7(14)11-12(8(2)13)9-5-3-4-6-10(9)15-11/h3-6,14H,1-2H3/b11-7+
InChIKeyIOXGIDNFHNRUPX-YRNVUSSQSA-N
MW237.35 g/mol
LogP3.26
Rot. Bonds

About 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone

1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone (PubChem CID 163654376) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone
PubChem CID163654376
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1/C(=C(/C)S)Sc2ccccc21
InChIInChI=1S/C11H11NOS2/c1-7(14)11-12(8(2)13)9-5-3-4-6-10(9)15-11/h3-6,14H,1-2H3/b11-7+
InChIKeyIOXGIDNFHNRUPX-YRNVUSSQSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
CID 11794003
1-(3-methylsulfinylphenothiazin-10-yl)ethanone
CID 154392088
2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate
CID 23848966
bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
CID 88660587
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
1-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylpropan-2-one
CID 54284151

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone (CID 163654376) is 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone is CC(=O)N1/C(=C(/C)S)Sc2ccccc21.
What is the InChIKey of 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is IOXGIDNFHNRUPX-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-7(14)11-12(8(2)13)9-5-3-4-6-10(9)15-11/h3-6,14H,1-2H3/b11-7+.
What are the key properties of 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone?
1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 237.35 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 163654376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).