N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C24H28ClN3O2S — CID 46372678

IUPACN-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCCCN(C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C24H28ClN3O2S/c1-3-4-13-27(2)14-12-26-23(29)17-28-20-10-5-6-11-21(20)31-22(24(28)30)16-18-8-7-9-19(25)15-18/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,26,29)/b22-16-
InChIKeyVUOFIKPRWPXIFV-JWGURIENSA-N
MW458.03 g/mol
LogP4.67
Rot. Bonds9

About N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46372678) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46372678
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCCCN(C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C24H28ClN3O2S/c1-3-4-13-27(2)14-12-26-23(29)17-28-20-10-5-6-11-21(20)31-22(24(28)30)16-18-8-7-9-19(25)15-18/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,26,29)/b22-16-
InChIKeyVUOFIKPRWPXIFV-JWGURIENSA-N
XLogP4.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46372937
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 46372947
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400
N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470973
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46372678) is N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCCCN(C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is VUOFIKPRWPXIFV-JWGURIENSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-3-4-13-27(2)14-12-26-23(29)17-28-20-10-5-6-11-21(20)31-22(24(28)30)16-18-8-7-9-19(25)15-18/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,26,29)/b22-16-.
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 458.03 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46372678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).