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

C24H26BrN3O2S — CID 92657281

IUPAC2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
SMILESCCN1CCC[C@H]1CNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21
InChIInChI=1S/C24H26BrN3O2S/c1-2-27-12-6-9-19(27)15-26-23(29)16-28-20-10-3-4-11-21(20)31-22(24(28)30)14-17-7-5-8-18(25)13-17/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,26,29)/b22-14+/t19-/m0/s1
InChIKeyWXAQHMLFVLJRRB-KWJZBXMYSA-N
MW500.46 g/mol
LogP4.53
Rot. Bonds6

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

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 92657281) has the molecular formula C24H26BrN3O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
PubChem CID92657281
Molecular FormulaC24H26BrN3O2S
Molecular Weight500.46 g/mol
Exact Mass499.09
IUPAC Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
SMILESCCN1CCC[C@H]1CNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21
InChIInChI=1S/C24H26BrN3O2S/c1-2-27-12-6-9-19(27)15-26-23(29)16-28-20-10-3-4-11-21(20)31-22(24(28)30)14-17-7-5-8-18(25)13-17/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,26,29)/b22-14+/t19-/m0/s1
InChIKeyWXAQHMLFVLJRRB-KWJZBXMYSA-N
XLogP4.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 54.53
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

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46372937
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 6002656
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 46372947
(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372943
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92715213
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate
CID 159419108
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-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide (CID 92657281) is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide is CCN1CCC[C@H]1CNC(=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-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
The InChIKey is WXAQHMLFVLJRRB-KWJZBXMYSA-N. The full InChI is InChI=1S/C24H26BrN3O2S/c1-2-27-12-6-9-19(27)15-26-23(29)16-28-20-10-3-4-11-21(20)31-22(24(28)30)14-17-7-5-8-18(25)13-17/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,26,29)/b22-14+/t19-/m0/s1.
What are the key properties of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide?
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 500.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 92657281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).