(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one

C13H15NOS — CID 744337

IUPAC(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/Sc2ccccc2N1CC
InChIInChI=1S/C13H15NOS/c1-3-10(15)9-13-14(4-2)11-7-5-6-8-12(11)16-13/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyTZGSCXHSZFIZQP-UKTHLTGXSA-N
MW233.34 g/mol
LogP3.44
Rot. Bonds3

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

(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one (PubChem CID 744337) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one
PubChem CID744337
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/Sc2ccccc2N1CC
InChIInChI=1S/C13H15NOS/c1-3-10(15)9-13-14(4-2)11-7-5-6-8-12(11)16-13/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyTZGSCXHSZFIZQP-UKTHLTGXSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.44
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-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The IUPAC name of (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one (CID 744337) is (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one.
What is the SMILES notation for (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The canonical SMILES for (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one is CCC(=O)/C=C1/Sc2ccccc2N1CC.
What is the InChIKey of (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The InChIKey is TZGSCXHSZFIZQP-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-10(15)9-13-14(4-2)11-7-5-6-8-12(11)16-13/h5-9H,3-4H2,1-2H3/b13-9+.
What are the key properties of (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
(1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one has a molecular weight of 233.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)butan-2-one is sourced from PubChem (CID 744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).