2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C18H18N3O4S- — CID 135720683

IUPAC2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(/C=N/c2nc(-c3cccc(N(O)O)c3)cs2)=C([O-])C1
InChIInChI=1S/C18H19N3O4S/c1-18(2)7-15(22)13(16(23)8-18)9-19-17-20-14(10-26-17)11-4-3-5-12(6-11)21(24)25/h3-6,9-10,22,24-25H,7-8H2,1-2H3/p-1/b19-9+
InChIKeyLXZHUAPPWQRHFN-DJKKODMXSA-M
MW372.43 g/mol
LogP3.10
Rot. Bonds4

About 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 135720683) has the molecular formula C18H18N3O4S- and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID135720683
Molecular FormulaC18H18N3O4S-
Molecular Weight372.43 g/mol
Exact Mass372.10
IUPAC Name2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(/C=N/c2nc(-c3cccc(N(O)O)c3)cs2)=C([O-])C1
InChIInChI=1S/C18H19N3O4S/c1-18(2)7-15(22)13(16(23)8-18)9-19-17-20-14(10-26-17)11-4-3-5-12(6-11)21(24)25/h3-6,9-10,22,24-25H,7-8H2,1-2H3/p-1/b19-9+
InChIKeyLXZHUAPPWQRHFN-DJKKODMXSA-M
XLogP3.10
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
CID 135450438
3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one
CID 611911
6-hydroxy-5-[(E)-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657618
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)
CID 53474272
7,7-dimethyl-2,5-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)-6,8-dihydrochromene-3-carboxamide
CID 139217078
cobalt;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate
CID 138395289
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 135720683) is 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(/C=N/c2nc(-c3cccc(N(O)O)c3)cs2)=C([O-])C1.
What is the InChIKey of 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is LXZHUAPPWQRHFN-DJKKODMXSA-M. The full InChI is InChI=1S/C18H19N3O4S/c1-18(2)7-15(22)13(16(23)8-18)9-19-17-20-14(10-26-17)11-4-3-5-12(6-11)21(24)25/h3-6,9-10,22,24-25H,7-8H2,1-2H3/p-1/b19-9+.
What are the key properties of 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 372.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 135720683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).