(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one

C16H15NOS — CID 759310

IUPAC(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/Sc2ccc3ccccc3c2N1C
InChIInChI=1S/C16H15NOS/c1-3-12(18)10-15-17(2)16-13-7-5-4-6-11(13)8-9-14(16)19-15/h4-10H,3H2,1-2H3/b15-10+
InChIKeyWPMPCTHHPOVFAZ-XNTDXEJSSA-N
MW269.37 g/mol
LogP4.20
Rot. Bonds2

About (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one

(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one (PubChem CID 759310) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
PubChem CID759310
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/Sc2ccc3ccccc3c2N1C
InChIInChI=1S/C16H15NOS/c1-3-12(18)10-15-17(2)16-13-7-5-4-6-11(13)8-9-14(16)19-15/h4-10H,3H2,1-2H3/b15-10+
InChIKeyWPMPCTHHPOVFAZ-XNTDXEJSSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one?
The IUPAC name of (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one (CID 759310) is (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one.
What is the SMILES notation for (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one?
The canonical SMILES for (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one is CCC(=O)/C=C1/Sc2ccc3ccccc3c2N1C.
What is the InChIKey of (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one?
The InChIKey is WPMPCTHHPOVFAZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H15NOS/c1-3-12(18)10-15-17(2)16-13-7-5-4-6-11(13)8-9-14(16)19-15/h4-10H,3H2,1-2H3/b15-10+.
What are the key properties of (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one?
(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one has a molecular weight of 269.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one is sourced from PubChem (CID 759310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).