(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one

C19H19NOS — CID 6481068

IUPAC(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
SMILESCC(C)C(=O)/C=C1/Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C19H19NOS/c1-14(2)17(21)12-19-20(13-15-8-4-3-5-9-15)16-10-6-7-11-18(16)22-19/h3-12,14H,13H2,1-2H3/b19-12+
InChIKeyWYROAIBBQJRCNG-XDHOZWIPSA-N
MW309.43 g/mol
LogP4.87
Rot. Bonds4

About (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one

(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one (PubChem CID 6481068) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
PubChem CID6481068
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
SMILESCC(C)C(=O)/C=C1/Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C19H19NOS/c1-14(2)17(21)12-19-20(13-15-8-4-3-5-9-15)16-10-6-7-11-18(16)22-19/h3-12,14H,13H2,1-2H3/b19-12+
InChIKeyWYROAIBBQJRCNG-XDHOZWIPSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.87
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-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The IUPAC name of (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one (CID 6481068) is (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one.
What is the SMILES notation for (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The canonical SMILES for (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one is CC(C)C(=O)/C=C1/Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The InChIKey is WYROAIBBQJRCNG-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H19NOS/c1-14(2)17(21)12-19-20(13-15-8-4-3-5-9-15)16-10-6-7-11-18(16)22-19/h3-12,14H,13H2,1-2H3/b19-12+.
What are the key properties of (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one has a molecular weight of 309.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one is sourced from PubChem (CID 6481068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).