2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

C23H20FNO3S — CID 21133756

IUPAC2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FNO3S/c1-12-15(21(28)19-16(26)10-23(2,3)11-17(19)27)8-9-18-20(12)25-22(29-18)13-4-6-14(24)7-5-13/h4-9,28H,10-11H2,1-3H3
InChIKeyHJWCUVNPQSJGBB-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.64
Rot. Bonds2

About 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 21133756) has the molecular formula C23H20FNO3S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID21133756
Molecular FormulaC23H20FNO3S
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FNO3S/c1-12-15(21(28)19-16(26)10-23(2,3)11-17(19)27)8-9-18-20(12)25-22(29-18)13-4-6-14(24)7-5-13/h4-9,28H,10-11H2,1-3H3
InChIKeyHJWCUVNPQSJGBB-UHFFFAOYSA-N
XLogP5.64
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione
CID 21133782
6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 21133785
4,5-dimethyl-2-phenyl-1,3-benzothiazole
CID 141364490
2-(3-fluorophenyl)-4,5-dimethyl-1,3-benzothiazole
CID 175289709
2-(4-fluorophenyl)-5-methyl-4-(2-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium
CID 123654475
2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886009
2-(4-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089745
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]ethanol
CID 82190371
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 21133756) is 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2sc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is HJWCUVNPQSJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3S/c1-12-15(21(28)19-16(26)10-23(2,3)11-17(19)27)8-9-18-20(12)25-22(29-18)13-4-6-14(24)7-5-13/h4-9,28H,10-11H2,1-3H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 409.48 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-5-yl]-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 21133756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).