3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C17H18N2O3S — CID 135959216

IUPAC3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc2nc(N=CC3=C(O)CC(C)(C)CC3=O)sc2c1
InChIInChI=1S/C17H18N2O3S/c1-17(2)7-13(20)11(14(21)8-17)9-18-16-19-12-5-4-10(22-3)6-15(12)23-16/h4-6,9,20H,7-8H2,1-3H3
InChIKeyPAPDZJROCBVYIO-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.21
Rot. Bonds3

About 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135959216) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135959216
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc2nc(N=CC3=C(O)CC(C)(C)CC3=O)sc2c1
InChIInChI=1S/C17H18N2O3S/c1-17(2)7-13(20)11(14(21)8-17)9-18-16-19-12-5-4-10(22-3)6-15(12)23-16/h4-6,9,20H,7-8H2,1-3H3
InChIKeyPAPDZJROCBVYIO-UHFFFAOYSA-N
XLogP4.21
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
CID 136644139
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
CID 135450438
4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
CID 3681797
(2E,5Z)-2-[(6-methoxy-1,3-benzothiazol-2-yl)imino]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 162663841
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971
2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203858
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135959216) is 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc2nc(N=CC3=C(O)CC(C)(C)CC3=O)sc2c1.
What is the InChIKey of 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PAPDZJROCBVYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(2)7-13(20)11(14(21)8-17)9-18-16-19-12-5-4-10(22-3)6-15(12)23-16/h4-6,9,20H,7-8H2,1-3H3.
What are the key properties of 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 330.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135959216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).