4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one

C24H26N2O2S — CID 6621763

IUPAC4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1cccc(C=C2Sc3ccc(C(=O)N4CCC(C)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C24H26N2O2S/c1-16-9-11-26(12-10-16)23(27)19-7-8-21-20(15-19)25(3)24(28)22(29-21)14-18-6-4-5-17(2)13-18/h4-8,13-16H,9-12H2,1-3H3
InChIKeyLEMSZSXAKGYTII-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.98
Rot. Bonds2

About 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one

4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 6621763) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID6621763
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1cccc(C=C2Sc3ccc(C(=O)N4CCC(C)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C24H26N2O2S/c1-16-9-11-26(12-10-16)23(27)19-7-8-21-20(15-19)25(3)24(28)22(29-21)14-18-6-4-5-17(2)13-18/h4-8,13-16H,9-12H2,1-3H3
InChIKeyLEMSZSXAKGYTII-UHFFFAOYSA-N
XLogP4.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46250278
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 4668367
2-[(3-chlorophenyl)methylidene]-6-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-1,4-benzothiazin-3-one
CID 3456694
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 171153637
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46250538

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 6621763) is 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one is Cc1cccc(C=C2Sc3ccc(C(=O)N4CCC(C)CC4)cc3N(C)C2=O)c1.
What is the InChIKey of 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is LEMSZSXAKGYTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-16-9-11-26(12-10-16)23(27)19-7-8-21-20(15-19)25(3)24(28)22(29-21)14-18-6-4-5-17(2)13-18/h4-8,13-16H,9-12H2,1-3H3.
What are the key properties of 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one?
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 406.55 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 6621763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).