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

C26H23BrN2O2S — CID 46372947

IUPAC2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
SMILESCc1cccc(CCNC(=O)CN2C(=O)/C(=C\c3cccc(Br)c3)Sc3ccccc32)c1
InChIInChI=1S/C26H23BrN2O2S/c1-18-6-4-7-19(14-18)12-13-28-25(30)17-29-22-10-2-3-11-23(22)32-24(26(29)31)16-20-8-5-9-21(27)15-20/h2-11,14-16H,12-13,17H2,1H3,(H,28,30)/b24-16+
InChIKeyUADNMONTYMCMHH-LFVJCYFKSA-N
MW507.45 g/mol
LogP5.60
Rot. Bonds6

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

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide (PubChem CID 46372947) has the molecular formula C26H23BrN2O2S and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
PubChem CID46372947
Molecular FormulaC26H23BrN2O2S
Molecular Weight507.45 g/mol
Exact Mass506.07
IUPAC Name2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
SMILESCc1cccc(CCNC(=O)CN2C(=O)/C(=C\c3cccc(Br)c3)Sc3ccccc32)c1
InChIInChI=1S/C26H23BrN2O2S/c1-18-6-4-7-19(14-18)12-13-28-25(30)17-29-22-10-2-3-11-23(22)32-24(26(29)31)16-20-8-5-9-21(27)15-20/h2-11,14-16H,12-13,17H2,1H3,(H,28,30)/b24-16+
InChIKeyUADNMONTYMCMHH-LFVJCYFKSA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.60
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

N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46372937
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92657281
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377991

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide (CID 46372947) is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide is Cc1cccc(CCNC(=O)CN2C(=O)/C(=C\c3cccc(Br)c3)Sc3ccccc32)c1.
What is the InChIKey of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide?
The InChIKey is UADNMONTYMCMHH-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H23BrN2O2S/c1-18-6-4-7-19(14-18)12-13-28-25(30)17-29-22-10-2-3-11-23(22)32-24(26(29)31)16-20-8-5-9-21(27)15-20/h2-11,14-16H,12-13,17H2,1H3,(H,28,30)/b24-16+.
What are the key properties of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide?
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide has a molecular weight of 507.45 g/mol, XLogP of 5.60, 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-[2-(3-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 46372947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).