N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

C24H23F3N2O2S — CID 46251057

IUPACN-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NC1CCCCC1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)17-12-10-16(11-13-17)14-21-23(31)29(19-8-4-5-9-20(19)32-21)15-22(30)28-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,28,30)/b21-14+
InChIKeyZOGVTCQCRWNYAN-KGENOOAVSA-N
MW460.52 g/mol
LogP5.63
Rot. Bonds4

About N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46251057) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
PubChem CID46251057
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC NameN-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NC1CCCCC1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)17-12-10-16(11-13-17)14-21-23(31)29(19-8-4-5-9-20(19)32-21)15-22(30)28-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,28,30)/b21-14+
InChIKeyZOGVTCQCRWNYAN-KGENOOAVSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 55.63
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-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3541409
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
CID 3698337
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
N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250941
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 46251057) is N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is ZOGVTCQCRWNYAN-KGENOOAVSA-N. The full InChI is InChI=1S/C24H23F3N2O2S/c25-24(26,27)17-12-10-16(11-13-17)14-21-23(31)29(19-8-4-5-9-20(19)32-21)15-22(30)28-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,28,30)/b21-14+.
What are the key properties of N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 460.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46251057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).