4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one

C27H23ClFN3O2S — CID 5069296

IUPAC4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccccc2F)Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H23ClFN3O2S/c28-20-7-5-8-21(17-20)30-12-14-31(15-13-30)26(33)18-32-23-10-3-4-11-24(23)35-25(27(32)34)16-19-6-1-2-9-22(19)29/h1-11,16-17H,12-15,18H2
InChIKeyBJKDLKNBEFVQPU-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.31
Rot. Bonds4

About 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 5069296) has the molecular formula C27H23ClFN3O2S and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID5069296
Molecular FormulaC27H23ClFN3O2S
Molecular Weight508.02 g/mol
Exact Mass507.12
IUPAC Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccccc2F)Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H23ClFN3O2S/c28-20-7-5-8-21(17-20)30-12-14-31(15-13-30)26(33)18-32-23-10-3-4-11-24(23)35-25(27(32)34)16-19-6-1-2-9-22(19)29/h1-11,16-17H,12-15,18H2
InChIKeyBJKDLKNBEFVQPU-UHFFFAOYSA-N
XLogP5.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.31
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)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 6262522
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249997
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one (CID 5069296) is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one is O=C(CN1C(=O)C(=Cc2ccccc2F)Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is BJKDLKNBEFVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O2S/c28-20-7-5-8-21(17-20)30-12-14-31(15-13-30)26(33)18-32-23-10-3-4-11-24(23)35-25(27(32)34)16-19-6-1-2-9-22(19)29/h1-11,16-17H,12-15,18H2.
What are the key properties of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 508.02 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 5069296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).