2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C24H14ClF5N2O6S — CID 162646301

IUPAC2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1/C(=C(/O)c2ccc(F)c(Cl)c2)C(=O)c2ccc(F)cc2S1(=O)=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H14ClF5N2O6S/c25-17-8-12(4-7-18(17)27)22(34)21-23(35)16-6-5-13(26)9-19(16)39(36,37)32(21)11-20(33)31-14-2-1-3-15(10-14)38-24(28,29)30/h1-10,34H,11H2,(H,31,33)/b22-21+
InChIKeyNBQXJQPYXJPNHD-QURGRASLSA-N
MW588.89 g/mol
LogP5.27
Rot. Bonds5

About 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 162646301) has the molecular formula C24H14ClF5N2O6S and a molecular weight of 588.89 g/mol. Its IUPAC name is 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID162646301
Molecular FormulaC24H14ClF5N2O6S
Molecular Weight588.89 g/mol
Exact Mass588.02
IUPAC Name2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1/C(=C(/O)c2ccc(F)c(Cl)c2)C(=O)c2ccc(F)cc2S1(=O)=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H14ClF5N2O6S/c25-17-8-12(4-7-18(17)27)22(34)21-23(35)16-6-5-13(26)9-19(16)39(36,37)32(21)11-20(33)31-14-2-1-3-15(10-14)38-24(28,29)30/h1-10,34H,11H2,(H,31,33)/b22-21+
InChIKeyNBQXJQPYXJPNHD-QURGRASLSA-N
XLogP5.27
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.89
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 162658665
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
2-(4-fluorophenyl)sulfanyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38033659
3-chloro-N-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]benzamide
CID 38033870
(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 46871944
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
2-(2,2,2-trifluoroethylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 78924197

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 162646301) is 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is O=C(CN1/C(=C(/O)c2ccc(F)c(Cl)c2)C(=O)c2ccc(F)cc2S1(=O)=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NBQXJQPYXJPNHD-QURGRASLSA-N. The full InChI is InChI=1S/C24H14ClF5N2O6S/c25-17-8-12(4-7-18(17)27)22(34)21-23(35)16-6-5-13(26)9-19(16)39(36,37)32(21)11-20(33)31-14-2-1-3-15(10-14)38-24(28,29)30/h1-10,34H,11H2,(H,31,33)/b22-21+.
What are the key properties of 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 588.89 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 162646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).