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

C18H15ClN2O2S — CID 46250856

IUPAC2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C18H15ClN2O2S/c1-20-17(22)11-21-14-7-2-3-8-15(14)24-16(18(21)23)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,20,22)/b16-10+
InChIKeyYNPWXBADHDXCQH-MHWRWJLKSA-N
MW358.85 g/mol
LogP3.57
Rot. Bonds3

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

2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide (PubChem CID 46250856) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
PubChem CID46250856
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C18H15ClN2O2S/c1-20-17(22)11-21-14-7-2-3-8-15(14)24-16(18(21)23)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,20,22)/b16-10+
InChIKeyYNPWXBADHDXCQH-MHWRWJLKSA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.57
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-[(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-[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-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46372937
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 6975044
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-methylacetamide?
The IUPAC name of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide (CID 46250856) is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide is CNC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide?
The InChIKey is YNPWXBADHDXCQH-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-20-17(22)11-21-14-7-2-3-8-15(14)24-16(18(21)23)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,20,22)/b16-10+.
What are the key properties of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide?
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide has a molecular weight of 358.85 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylacetamide is sourced from PubChem (CID 46250856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).