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

C22H21ClN2O2S — CID 6621704

IUPAC2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(=Cc2cccc(Cl)c2)Sc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H21ClN2O2S/c1-24-18-14-16(21(26)25-10-3-2-4-11-25)8-9-19(18)28-20(22(24)27)13-15-6-5-7-17(23)12-15/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyAPCFBQSXAMMDLP-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.08
Rot. Bonds2

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

2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 6621704) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID6621704
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(=Cc2cccc(Cl)c2)Sc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H21ClN2O2S/c1-24-18-14-16(21(26)25-10-3-2-4-11-25)8-9-19(18)28-20(22(24)27)13-15-6-5-7-17(23)12-15/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyAPCFBQSXAMMDLP-UHFFFAOYSA-N
XLogP5.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.08
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

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
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46250538
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 46250243
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657090
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46250278
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 6621704) is 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is CN1C(=O)C(=Cc2cccc(Cl)c2)Sc2ccc(C(=O)N3CCCCC3)cc21.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is APCFBQSXAMMDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-24-18-14-16(21(26)25-10-3-2-4-11-25)8-9-19(18)28-20(22(24)27)13-15-6-5-7-17(23)12-15/h5-9,12-14H,2-4,10-11H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 412.94 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 6621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).