(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

C27H27F3N2O2S — CID 93305441

IUPAC(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
SMILESO=C1/C(=C\C(=O)N2CCC[C@H]3CCCC[C@@H]32)Sc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O2S/c28-27(29,30)20-10-5-7-18(15-20)17-32-22-12-3-4-13-23(22)35-24(26(32)34)16-25(33)31-14-6-9-19-8-1-2-11-21(19)31/h3-5,7,10,12-13,15-16,19,21H,1-2,6,8-9,11,14,17H2/b24-16+/t19-,21+/m1/s1
InChIKeyFHCKFLBIWSAMNO-KLLNBMELSA-N
MW500.59 g/mol
LogP6.41
Rot. Bonds3

About (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

(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 (PubChem CID 93305441) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93305441
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name(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
SMILESO=C1/C(=C\C(=O)N2CCC[C@H]3CCCC[C@@H]32)Sc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O2S/c28-27(29,30)20-10-5-7-18(15-20)17-32-22-12-3-4-13-23(22)35-24(26(32)34)16-25(33)31-14-6-9-19-8-1-2-11-21(19)31/h3-5,7,10,12-13,15-16,19,21H,1-2,6,8-9,11,14,17H2/b24-16+/t19-,21+/m1/s1
InChIKeyFHCKFLBIWSAMNO-KLLNBMELSA-N
XLogP6.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide
CID 71959225
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 55703453
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
CID 46089871
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46089846
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 74019929
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1/C(=C\C(=O)N2CCC[C@H]3CCCC[C@@H]32)Sc2ccccc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is FHCKFLBIWSAMNO-KLLNBMELSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c28-27(29,30)20-10-5-7-18(15-20)17-32-22-12-3-4-13-23(22)35-24(26(32)34)16-25(33)31-14-6-9-19-8-1-2-11-21(19)31/h3-5,7,10,12-13,15-16,19,21H,1-2,6,8-9,11,14,17H2/b24-16+/t19-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.59 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93305441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).