5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione

C16H17NO2S — CID 742923

IUPAC5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione
SMILESCN1C(=C2C(=O)CC(C)(C)CC2=O)Sc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-16(2)8-11(18)14(12(19)9-16)15-17(3)10-6-4-5-7-13(10)20-15/h4-7H,8-9H2,1-3H3
InChIKeyHTOHPMMIJSMGHU-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.40
Rot. Bonds

About 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione

5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione (PubChem CID 742923) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione
PubChem CID742923
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione
SMILESCN1C(=C2C(=O)CC(C)(C)CC2=O)Sc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-16(2)8-11(18)14(12(19)9-16)15-17(3)10-6-4-5-7-13(10)20-15/h4-7H,8-9H2,1-3H3
InChIKeyHTOHPMMIJSMGHU-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione (CID 742923) is 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione is CN1C(=C2C(=O)CC(C)(C)CC2=O)Sc2ccccc21.
What is the InChIKey of 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione?
The InChIKey is HTOHPMMIJSMGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-16(2)8-11(18)14(12(19)9-16)15-17(3)10-6-4-5-7-13(10)20-15/h4-7H,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione?
5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione has a molecular weight of 287.38 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 742923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).