N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide

C32H25F3N2O2S — CID 71959225

IUPACN-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide
SMILESO=C(C=C1Sc2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H25F3N2O2S/c33-32(34,35)25-15-9-12-23(18-25)21-37-27-16-7-8-17-28(27)40-29(31(37)39)20-30(38)36-26(24-13-5-2-6-14-24)19-22-10-3-1-4-11-22/h1-18,20,26H,19,21H2,(H,36,38)
InChIKeyVMHDVSIJQJFKKO-UHFFFAOYSA-N
MW558.63 g/mol
LogP7.33
Rot. Bonds7

About N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide

N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 71959225) has the molecular formula C32H25F3N2O2S and a molecular weight of 558.63 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID71959225
Molecular FormulaC32H25F3N2O2S
Molecular Weight558.63 g/mol
Exact Mass558.16
IUPAC NameN-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide
SMILESO=C(C=C1Sc2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H25F3N2O2S/c33-32(34,35)25-15-9-12-23(18-25)21-37-27-16-7-8-17-28(27)40-29(31(37)39)20-30(38)36-26(24-13-5-2-6-14-24)19-22-10-3-1-4-11-22/h1-18,20,26H,19,21H2,(H,36,38)
InChIKeyVMHDVSIJQJFKKO-UHFFFAOYSA-N
XLogP7.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethylidene]-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
CID 93305441
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
(2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93310121
5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 74019929
(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
CID 46089871
(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide
CID 46087580
(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46089846
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249810
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide (CID 71959225) is N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide is O=C(C=C1Sc2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is VMHDVSIJQJFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2S/c33-32(34,35)25-15-9-12-23(18-25)21-37-27-16-7-8-17-28(27)40-29(31(37)39)20-30(38)36-26(24-13-5-2-6-14-24)19-22-10-3-1-4-11-22/h1-18,20,26H,19,21H2,(H,36,38).
What are the key properties of N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide?
N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 558.63 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 71959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).