2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide

C22H23BrN2O2S — CID 46372937

IUPAC2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21
InChIInChI=1S/C22H23BrN2O2S/c1-15(2)10-11-24-21(26)14-25-18-8-3-4-9-19(18)28-20(22(25)27)13-16-6-5-7-17(23)12-16/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,26)/b20-13+
InChIKeyGTXWIPZTZCUALE-DEDYPNTBSA-N
MW459.41 g/mol
LogP5.09
Rot. Bonds6

About 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 46372937) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID46372937
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21
InChIInChI=1S/C22H23BrN2O2S/c1-15(2)10-11-24-21(26)14-25-18-8-3-4-9-19(18)28-20(22(25)27)13-16-6-5-7-17(23)12-16/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,26)/b20-13+
InChIKeyGTXWIPZTZCUALE-DEDYPNTBSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 46372947
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92657281
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
N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372943
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide (CID 46372937) is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is GTXWIPZTZCUALE-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-15(2)10-11-24-21(26)14-25-18-8-3-4-9-19(18)28-20(22(25)27)13-16-6-5-7-17(23)12-16/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,26)/b20-13+.
What are the key properties of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide?
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 459.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 46372937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).