2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile

C17H12N2O2S — CID 126115119

IUPAC2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H12N2O2S/c18-9-10-21-13-7-5-12(6-8-13)11-16-17(20)19-14-3-1-2-4-15(14)22-16/h1-8,11H,10H2,(H,19,20)/b16-11-
InChIKeyVYYJROCKFLHFKV-WJDWOHSUSA-N
MW308.36 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile

2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 126115119) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
PubChem CID126115119
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H12N2O2S/c18-9-10-21-13-7-5-12(6-8-13)11-16-17(20)19-14-3-1-2-4-15(14)22-16/h1-8,11H,10H2,(H,19,20)/b16-11-
InChIKeyVYYJROCKFLHFKV-WJDWOHSUSA-N
XLogP3.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126104296
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126101980
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
CID 50887540
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile (CID 126115119) is 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is VYYJROCKFLHFKV-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-9-10-21-13-7-5-12(6-8-13)11-16-17(20)19-14-3-1-2-4-15(14)22-16/h1-8,11H,10H2,(H,19,20)/b16-11-.
What are the key properties of 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile?
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 308.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 126115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).