2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile

C15H15N3O5S — CID 54707114

IUPAC2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile
SMILESN#CCN1C(C(=O)N2CCOCC2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H15N3O5S/c16-5-6-18-13(15(20)17-7-9-23-10-8-17)14(19)11-3-1-2-4-12(11)24(18,21)22/h1-4,19H,6-10H2
InChIKeyDZTMFMVJUWFQFP-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.30
Rot. Bonds2

About 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile

2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile (PubChem CID 54707114) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile
PubChem CID54707114
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile
SMILESN#CCN1C(C(=O)N2CCOCC2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H15N3O5S/c16-5-6-18-13(15(20)17-7-9-23-10-8-17)14(19)11-3-1-2-4-12(11)24(18,21)22/h1-4,19H,6-10H2
InChIKeyDZTMFMVJUWFQFP-UHFFFAOYSA-N
XLogP0.30
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethyl)-4-hydroxy-N-methyl-1,1-dioxo-N-phenyl-1λ6,2-benzothiazine-3-carboxamide
CID 54682994
(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone
CID 4907480
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 110164385
[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578928
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile
CID 53151436

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile (CID 54707114) is 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile is N#CCN1C(C(=O)N2CCOCC2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile?
The InChIKey is DZTMFMVJUWFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c16-5-6-18-13(15(20)17-7-9-23-10-8-17)14(19)11-3-1-2-4-12(11)24(18,21)22/h1-4,19H,6-10H2.
What are the key properties of 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile?
2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile has a molecular weight of 349.37 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(morpholine-4-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-2-yl]acetonitrile is sourced from PubChem (CID 54707114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).