2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C15H14N2O4S — CID 18525258

IUPAC2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc2nc(NC=C3C(=O)OC(C)(C)OC3=O)sc2c1
InChIInChI=1S/C15H14N2O4S/c1-8-4-5-10-11(6-8)22-14(17-10)16-7-9-12(18)20-15(2,3)21-13(9)19/h4-7H,1-3H3,(H,16,17)
InChIKeyFRODBHRKEFROIU-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.74
Rot. Bonds2

About 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 18525258) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID18525258
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc2nc(NC=C3C(=O)OC(C)(C)OC3=O)sc2c1
InChIInChI=1S/C15H14N2O4S/c1-8-4-5-10-11(6-8)22-14(17-10)16-7-9-12(18)20-15(2,3)21-13(9)19/h4-7H,1-3H3,(H,16,17)
InChIKeyFRODBHRKEFROIU-UHFFFAOYSA-N
XLogP2.74
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 950941
5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538818
N-[(6-methyl-1,3-benzothiazol-2-yl)amino]formamide
CID 20696220
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
2,2-dimethyl-5-[[(5-methyl-2-pyridinyl)amino]methylidene]-1,3-dioxane-4,6-dione;ethane
CID 142933412
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168540518
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
6-methyl-N-(methyldiazenyl)-1,3-benzothiazol-2-amine
CID 19154621
6-methyl-N-(1-phenylethyl)-1,3-benzothiazol-2-amine
CID 78908879
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 18525258) is 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc2nc(NC=C3C(=O)OC(C)(C)OC3=O)sc2c1.
What is the InChIKey of 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FRODBHRKEFROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-8-4-5-10-11(6-8)22-14(17-10)16-7-9-12(18)20-15(2,3)21-13(9)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 318.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 18525258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).