3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride

C18H17ClN3O4S- — CID 135450438

IUPAC3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
SMILESCC1(C)CC(=O)C(/C=N/c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)C1.[Cl-]
InChIInChI=1S/C18H17N3O4S.ClH/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;/h3-6,9-10,22H,7-8H2,1-2H3;1H/p-1/b19-9+;
InChIKeyRVXCKDDAWQYTHT-MYHMWQFYSA-M
MW406.87 g/mol
LogP1.63
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride

3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride (PubChem CID 135450438) has the molecular formula C18H17ClN3O4S- and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
PubChem CID135450438
Molecular FormulaC18H17ClN3O4S-
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
SMILESCC1(C)CC(=O)C(/C=N/c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)C1.[Cl-]
InChIInChI=1S/C18H17N3O4S.ClH/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;/h3-6,9-10,22H,7-8H2,1-2H3;1H/p-1/b19-9+;
InChIKeyRVXCKDDAWQYTHT-MYHMWQFYSA-M
XLogP1.63
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[4-[3-(dihydroxyamino)phenyl]-1,3-thiazol-2-yl]iminomethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 135720683
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-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
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
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
CID 25019254
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135401638
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-(pyridin-2-ylmethyl)diazene
CID 91930693

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride (CID 135450438) is 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride is CC1(C)CC(=O)C(/C=N/c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)C1.[Cl-].
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride?
The InChIKey is RVXCKDDAWQYTHT-MYHMWQFYSA-M. The full InChI is InChI=1S/C18H17N3O4S.ClH/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;/h3-6,9-10,22H,7-8H2,1-2H3;1H/p-1/b19-9+;.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride?
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride has a molecular weight of 406.87 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride is sourced from PubChem (CID 135450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).