2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione

C18H19NO4S — CID 22390087

IUPAC2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CC(C)(C)CC2=O)ccc2sc(=O)n(C)c12
InChIInChI=1S/C18H19NO4S/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,14H,7-8H2,1-4H3
InChIKeyHSBPLLBBZOPGKX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.67
Rot. Bonds2

About 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione

2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 22390087) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID22390087
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CC(C)(C)CC2=O)ccc2sc(=O)n(C)c12
InChIInChI=1S/C18H19NO4S/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,14H,7-8H2,1-4H3
InChIKeyHSBPLLBBZOPGKX-UHFFFAOYSA-N
XLogP2.67
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (CID 22390087) is 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione is Cc1c(C(=O)C2C(=O)CC(C)(C)CC2=O)ccc2sc(=O)n(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is HSBPLLBBZOPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,14H,7-8H2,1-4H3.
What are the key properties of 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 345.42 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carbonyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 22390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).