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

C27H23ClFN3O2S — CID 46250452

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc21
InChIInChI=1S/C27H23ClFN3O2S/c1-30-23-16-19(26(33)32-14-12-31(13-15-32)22-9-5-4-8-21(22)29)10-11-24(23)35-25(27(30)34)17-18-6-2-3-7-20(18)28/h2-11,16-17H,12-15H2,1H3/b25-17-
InChIKeyIERHDMOLRJXAGX-UQQQWYQISA-N
MW508.02 g/mol
LogP5.55
Rot. Bonds3

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

(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 46250452) has the molecular formula C27H23ClFN3O2S and a molecular weight of 508.02 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID46250452
Molecular FormulaC27H23ClFN3O2S
Molecular Weight508.02 g/mol
Exact Mass507.12
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc21
InChIInChI=1S/C27H23ClFN3O2S/c1-30-23-16-19(26(33)32-14-12-31(13-15-32)22-9-5-4-8-21(22)29)10-11-24(23)35-25(27(30)34)17-18-6-2-3-7-20(18)28/h2-11,16-17H,12-15H2,1H3/b25-17-
InChIKeyIERHDMOLRJXAGX-UQQQWYQISA-N
XLogP5.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 46250243
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358
(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 58538887
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46250538
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46250278

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one (CID 46250452) is (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc21.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is IERHDMOLRJXAGX-UQQQWYQISA-N. The full InChI is InChI=1S/C27H23ClFN3O2S/c1-30-23-16-19(26(33)32-14-12-31(13-15-32)22-9-5-4-8-21(22)29)10-11-24(23)35-25(27(30)34)17-18-6-2-3-7-20(18)28/h2-11,16-17H,12-15H2,1H3/b25-17-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one?
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 508.02 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).