3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one

C16H17N3O2S — CID 136644139

IUPAC3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
SMILESCc1ccc2nc(/N=N/C3=C(O)CC(C)(C)CC3=O)sc2c1
InChIInChI=1S/C16H17N3O2S/c1-9-4-5-10-13(6-9)22-15(17-10)19-18-14-11(20)7-16(2,3)8-12(14)21/h4-6,20H,7-8H2,1-3H3/b19-18+
InChIKeyASIQRYJDGRGBOI-VHEBQXMUSA-N
MW315.40 g/mol
LogP4.85
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one (PubChem CID 136644139) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
PubChem CID136644139
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
SMILESCc1ccc2nc(/N=N/C3=C(O)CC(C)(C)CC3=O)sc2c1
InChIInChI=1S/C16H17N3O2S/c1-9-4-5-10-13(6-9)22-15(17-10)19-18-14-11(20)7-16(2,3)8-12(14)21/h4-6,20H,7-8H2,1-3H3/b19-18+
InChIKeyASIQRYJDGRGBOI-VHEBQXMUSA-N
XLogP4.85
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one (CID 136644139) is 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one is Cc1ccc2nc(/N=N/C3=C(O)CC(C)(C)CC3=O)sc2c1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one?
The InChIKey is ASIQRYJDGRGBOI-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-4-5-10-13(6-9)22-15(17-10)19-18-14-11(20)7-16(2,3)8-12(14)21/h4-6,20H,7-8H2,1-3H3/b19-18+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one has a molecular weight of 315.40 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 136644139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).