3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one

C17H18N2OS — CID 611911

IUPAC3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one
SMILESCC1(C)CC(=O)CC(=Nc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C17H18N2OS/c1-17(2)9-13(8-14(20)10-17)18-16-19-15(11-21-16)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMDOBHMMWNXGYKY-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.66
Rot. Bonds2

About 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one

3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one (PubChem CID 611911) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one
PubChem CID611911
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one
SMILESCC1(C)CC(=O)CC(=Nc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C17H18N2OS/c1-17(2)9-13(8-14(20)10-17)18-16-19-15(11-21-16)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMDOBHMMWNXGYKY-UHFFFAOYSA-N
XLogP4.66
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one (CID 611911) is 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one is CC1(C)CC(=O)CC(=Nc2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one?
The InChIKey is MDOBHMMWNXGYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2)9-13(8-14(20)10-17)18-16-19-15(11-21-16)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one?
3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one is sourced from PubChem (CID 611911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).