2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H16F3N3O5S — CID 162651529

IUPAC2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H16F3N3O5S/c26-25(27,28)17-9-11-18(12-10-17)30-21(32)14-31-22(23(33)16-7-5-15(13-29)6-8-16)24(34)19-3-1-2-4-20(19)37(31,35)36/h1-12,33H,14H2,(H,30,32)/b23-22+
InChIKeyRXBAISHXZGAYSJ-GHVJWSGMSA-N
MW527.48 g/mol
LogP4.33
Rot. Bonds4

About 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 162651529) has the molecular formula C25H16F3N3O5S and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID162651529
Molecular FormulaC25H16F3N3O5S
Molecular Weight527.48 g/mol
Exact Mass527.08
IUPAC Name2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H16F3N3O5S/c26-25(27,28)17-9-11-18(12-10-17)30-21(32)14-31-22(23(33)16-7-5-15(13-29)6-8-16)24(34)19-3-1-2-4-20(19)37(31,35)36/h1-12,33H,14H2,(H,30,32)/b23-22+
InChIKeyRXBAISHXZGAYSJ-GHVJWSGMSA-N
XLogP4.33
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 162651529) is 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1ccc(/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RXBAISHXZGAYSJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H16F3N3O5S/c26-25(27,28)17-9-11-18(12-10-17)30-21(32)14-31-22(23(33)16-7-5-15(13-29)6-8-16)24(34)19-3-1-2-4-20(19)37(31,35)36/h1-12,33H,14H2,(H,30,32)/b23-22+.
What are the key properties of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 527.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 162651529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).