4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile

C24H16N2O5S — CID 46230747

IUPAC4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H16N2O5S/c25-14-16-10-12-17(13-11-16)20(27)15-26-22(23(28)18-6-2-1-3-7-18)24(29)19-8-4-5-9-21(19)32(26,30)31/h1-13,28H,15H2/b23-22+
InChIKeyRTCARCUGEDZQFQ-GHVJWSGMSA-N
MW444.47 g/mol
LogP3.55
Rot. Bonds4

About 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile

4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile (PubChem CID 46230747) has the molecular formula C24H16N2O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile
PubChem CID46230747
Molecular FormulaC24H16N2O5S
Molecular Weight444.47 g/mol
Exact Mass444.08
IUPAC Name4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H16N2O5S/c25-14-16-10-12-17(13-11-16)20(27)15-26-22(23(28)18-6-2-1-3-7-18)24(29)19-8-4-5-9-21(19)32(26,30)31/h1-13,28H,15H2/b23-22+
InChIKeyRTCARCUGEDZQFQ-GHVJWSGMSA-N
XLogP3.55
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile (CID 46230747) is 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile is N#Cc1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile?
The InChIKey is RTCARCUGEDZQFQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H16N2O5S/c25-14-16-10-12-17(13-11-16)20(27)15-26-22(23(28)18-6-2-1-3-7-18)24(29)19-8-4-5-9-21(19)32(26,30)31/h1-13,28H,15H2/b23-22+.
What are the key properties of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile?
4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile has a molecular weight of 444.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzonitrile is sourced from PubChem (CID 46230747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).