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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Related Compounds

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 6995921

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).