1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one

C12H11NOS — CID 4702140

IUPAC1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
SMILESC=CC(=O)C=C1Sc2ccccc2N1C
InChIInChI=1S/C12H11NOS/c1-3-9(14)8-12-13(2)10-6-4-5-7-11(10)15-12/h3-8H,1H2,2H3
InChIKeyAGDAZOWZHNNAEB-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.83
Rot. Bonds2

About 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one

1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one (PubChem CID 4702140) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
PubChem CID4702140
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
SMILESC=CC(=O)C=C1Sc2ccccc2N1C
InChIInChI=1S/C12H11NOS/c1-3-9(14)8-12-13(2)10-6-4-5-7-11(10)15-12/h3-8H,1H2,2H3
InChIKeyAGDAZOWZHNNAEB-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.83
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 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one?
The IUPAC name of 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one (CID 4702140) is 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one.
What is the SMILES notation for 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one?
The canonical SMILES for 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one is C=CC(=O)C=C1Sc2ccccc2N1C.
What is the InChIKey of 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one?
The InChIKey is AGDAZOWZHNNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-3-9(14)8-12-13(2)10-6-4-5-7-11(10)15-12/h3-8H,1H2,2H3.
What are the key properties of 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one?
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one has a molecular weight of 217.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 4702140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).