N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C21H21ClN2O2S — CID 156601400

IUPACN-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C21H21ClN2O2S/c1-3-14(2)23-20(25)13-24-17-6-4-5-7-18(17)27-19(21(24)26)12-15-8-10-16(22)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,25)/b19-12-
InChIKeyNOUDITCGDDQCMI-UNOMPAQXSA-N
MW400.93 g/mol
LogP4.73
Rot. Bonds5

About N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 156601400) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID156601400
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC NameN-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C21H21ClN2O2S/c1-3-14(2)23-20(25)13-24-17-6-4-5-7-18(17)27-19(21(24)26)12-15-8-10-16(22)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,25)/b19-12-
InChIKeyNOUDITCGDDQCMI-UNOMPAQXSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.73
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-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
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-methylacetamide
CID 46250856
2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632397
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92657358
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 98361586
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372600

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 156601400) is N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCC(C)NC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Sc2ccccc21.
What is the InChIKey of N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is NOUDITCGDDQCMI-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-3-14(2)23-20(25)13-24-17-6-4-5-7-18(17)27-19(21(24)26)12-15-8-10-16(22)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,25)/b19-12-.
What are the key properties of N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 400.93 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 156601400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).