[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate

C24H16N2O5S — CID 2055421

IUPAC[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
SMILESN#CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H16N2O5S/c25-15-16-26-21(22(27)17-9-3-1-4-10-17)23(31-24(28)18-11-5-2-6-12-18)19-13-7-8-14-20(19)32(26,29)30/h1-14H,16H2
InChIKeyOVJAGUQCCDMYLM-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.62
Rot. Bonds5

About [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate

[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate (PubChem CID 2055421) has the molecular formula C24H16N2O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
PubChem CID2055421
Molecular FormulaC24H16N2O5S
Molecular Weight444.47 g/mol
Exact Mass444.08
IUPAC Name[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
SMILESN#CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H16N2O5S/c25-15-16-26-21(22(27)17-9-3-1-4-10-17)23(31-24(28)18-11-5-2-6-12-18)19-13-7-8-14-20(19)32(26,29)30/h1-14H,16H2
InChIKeyOVJAGUQCCDMYLM-UHFFFAOYSA-N
XLogP3.62
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
CID 23608364
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide
CID 54682994
2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile
CID 54707114
methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
CID 23612209
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
CID 23612030
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate?
The IUPAC name of [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate (CID 2055421) is [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate.
What is the SMILES notation for [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate?
The canonical SMILES for [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate is N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate?
The InChIKey is OVJAGUQCCDMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5S/c25-15-16-26-21(22(27)17-9-3-1-4-10-17)23(31-24(28)18-11-5-2-6-12-18)19-13-7-8-14-20(19)32(26,29)30/h1-14H,16H2.
What are the key properties of [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate?
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate has a molecular weight of 444.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate is sourced from PubChem (CID 2055421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).