(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

C11H11NOS — CID 670432

IUPAC(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1/Sc2ccccc2N1C
InChIInChI=1S/C11H11NOS/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7+
InChIKeyMMGDXFPDKJNCAM-YRNVUSSQSA-N
MW205.28 g/mol
LogP2.66
Rot. Bonds1

About (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (PubChem CID 670432) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
PubChem CID670432
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1/Sc2ccccc2N1C
InChIInChI=1S/C11H11NOS/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7+
InChIKeyMMGDXFPDKJNCAM-YRNVUSSQSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.66
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
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
(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
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
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
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(1Z)-1-[3-[(Z)-pent-2-en-3-yl]-1,3-benzothiazol-2-ylidene]propan-2-one
CID 15063154

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (CID 670432) is (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is CC(=O)/C=C1/Sc2ccccc2N1C.
What is the InChIKey of (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The InChIKey is MMGDXFPDKJNCAM-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11NOS/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7+.
What are the key properties of (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one has a molecular weight of 205.28 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 670432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).