2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C25H29ClN4O2S — CID 46250858

IUPAC2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3cccc(Cl)c3)Sc3ccccc32)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-28-12-14-29(15-13-28)11-5-10-27-24(31)18-30-21-8-2-3-9-22(21)33-23(25(30)32)17-19-6-4-7-20(26)16-19/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,31)/b23-17+
InChIKeyBREFLIVLZLFJOI-HAVVHWLPSA-N
MW485.05 g/mol
LogP3.57
Rot. Bonds7

About 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 46250858) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID46250858
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3cccc(Cl)c3)Sc3ccccc32)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-28-12-14-29(15-13-28)11-5-10-27-24(31)18-30-21-8-2-3-9-22(21)33-23(25(30)32)17-19-6-4-7-20(26)16-19/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,31)/b23-17+
InChIKeyBREFLIVLZLFJOI-HAVVHWLPSA-N
XLogP3.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46372824
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46372937
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92657318
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 46372947

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 46250858) is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is CN1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3cccc(Cl)c3)Sc3ccccc32)CC1.
What is the InChIKey of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is BREFLIVLZLFJOI-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-28-12-14-29(15-13-28)11-5-10-27-24(31)18-30-21-8-2-3-9-22(21)33-23(25(30)32)17-19-6-4-7-20(26)16-19/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,31)/b23-17+.
What are the key properties of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 485.05 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 46250858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).