6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C23H27NO4S — CID 21133785

IUPAC6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1c(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2sc(C(C)(C)C)nc12
InChIInChI=1S/C23H27NO4S/c1-11-12(9-10-13-15(11)24-20(29-13)21(2,3)4)16(25)14-17(26)22(5,6)19(28)23(7,8)18(14)27/h9-10,25H,1-8H3
InChIKeyYLLNKJQUATWQBN-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.94
Rot. Bonds1

About 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 21133785) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID21133785
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1c(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2sc(C(C)(C)C)nc12
InChIInChI=1S/C23H27NO4S/c1-11-12(9-10-13-15(11)24-20(29-13)21(2,3)4)16(25)14-17(26)22(5,6)19(28)23(7,8)18(14)27/h9-10,25H,1-8H3
InChIKeyYLLNKJQUATWQBN-UHFFFAOYSA-N
XLogP4.94
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 21133785) is 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is Cc1c(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2sc(C(C)(C)C)nc12.
What is the InChIKey of 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is YLLNKJQUATWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-11-12(9-10-13-15(11)24-20(29-13)21(2,3)4)16(25)14-17(26)22(5,6)19(28)23(7,8)18(14)27/h9-10,25H,1-8H3.
What are the key properties of 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 413.54 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 21133785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).