2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide

C18H15N3O4S — CID 54682994

IUPAC2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide
SMILESCN(C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC#N)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-20(13-7-3-2-4-8-13)18(23)16-17(22)14-9-5-6-10-15(14)26(24,25)21(16)12-11-19/h2-10,22H,12H2,1H3
InChIKeySUAMGXWYEOZINY-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.10
Rot. Bonds3

About 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide

2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54682994) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54682994
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide
SMILESCN(C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC#N)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-20(13-7-3-2-4-8-13)18(23)16-17(22)14-9-5-6-10-15(14)26(24,25)21(16)12-11-19/h2-10,22H,12H2,1H3
InChIKeySUAMGXWYEOZINY-UHFFFAOYSA-N
XLogP2.10
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile
CID 54707114
4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-2H-1λ6,2-benzothiazine-3-carboxamide
CID 54723586
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
CID 102316457
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132
N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 17400204
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide (CID 54682994) is 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide is CN(C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC#N)c1ccccc1.
What is the InChIKey of 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is SUAMGXWYEOZINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-20(13-7-3-2-4-8-13)18(23)16-17(22)14-9-5-6-10-15(14)26(24,25)21(16)12-11-19/h2-10,22H,12H2,1H3.
What are the key properties of 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide?
2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54682994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).