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

C22H21FN2O2S — CID 46250243

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H21FN2O2S/c1-24-18-13-16(21(26)25-11-5-2-6-12-25)9-10-19(18)28-20(22(24)27)14-15-7-3-4-8-17(15)23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b20-14-
InChIKeyDOMJHSBUYAWGCQ-ZHZULCJRSA-N
MW396.49 g/mol
LogP4.56
Rot. Bonds2

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

(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 46250243) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID46250243
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H21FN2O2S/c1-24-18-13-16(21(26)25-11-5-2-6-12-25)9-10-19(18)28-20(22(24)27)14-15-7-3-4-8-17(15)23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b20-14-
InChIKeyDOMJHSBUYAWGCQ-ZHZULCJRSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.56
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)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46250538
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657058
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 46250243) is (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCCCC3)cc21.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is DOMJHSBUYAWGCQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-24-18-13-16(21(26)25-11-5-2-6-12-25)9-10-19(18)28-20(22(24)27)14-15-7-3-4-8-17(15)23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b20-14-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one?
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 396.49 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).