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

C28H34N2O2S2 — CID 46372885

IUPACN-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCCSC3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H34N2O2S2/c1-2-21-13-15-22(16-14-21)19-26-28(32)30(24-11-6-7-12-25(24)34-26)20-27(31)29-17-8-18-33-23-9-4-3-5-10-23/h6-7,11-16,19,23H,2-5,8-10,17-18,20H2,1H3,(H,29,31)/b26-19-
InChIKeyHZJSYCFEHDAECD-XHPQRKPJSA-N
MW494.73 g/mol
LogP6.30
Rot. Bonds9

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

N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46372885) has the molecular formula C28H34N2O2S2 and a molecular weight of 494.73 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46372885
Molecular FormulaC28H34N2O2S2
Molecular Weight494.73 g/mol
Exact Mass494.21
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCCSC3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H34N2O2S2/c1-2-21-13-15-22(16-14-21)19-26-28(32)30(24-11-6-7-12-25(24)34-26)20-27(31)29-17-8-18-33-23-9-4-3-5-10-23/h6-7,11-16,19,23H,2-5,8-10,17-18,20H2,1H3,(H,29,31)/b26-19-
InChIKeyHZJSYCFEHDAECD-XHPQRKPJSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385
N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 5164809
2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3528980
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46251078
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372602
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46372824
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46372885) is N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCCSC3CCCCC3)C2=O)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is HZJSYCFEHDAECD-XHPQRKPJSA-N. The full InChI is InChI=1S/C28H34N2O2S2/c1-2-21-13-15-22(16-14-21)19-26-28(32)30(24-11-6-7-12-25(24)34-26)20-27(31)29-17-8-18-33-23-9-4-3-5-10-23/h6-7,11-16,19,23H,2-5,8-10,17-18,20H2,1H3,(H,29,31)/b26-19-.
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 494.73 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46372885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).