(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C19H15N3OS — CID 6194020

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C19H15N3OS/c1-22(2)15-9-7-13(8-10-15)11-14(12-20)19-21-18(23)16-5-3-4-6-17(16)24-19/h3-11H,1-2H3/b14-11+
InChIKeyCWXBENWWEJUFJY-SDNWHVSQSA-N
MW333.42 g/mol
LogP3.79
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 6194020) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID6194020
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C19H15N3OS/c1-22(2)15-9-7-13(8-10-15)11-14(12-20)19-21-18(23)16-5-3-4-6-17(16)24-19/h3-11H,1-2H3/b14-11+
InChIKeyCWXBENWWEJUFJY-SDNWHVSQSA-N
XLogP3.79
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 6194020) is (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is CN(C)c1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is CWXBENWWEJUFJY-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-22(2)15-9-7-13(8-10-15)11-14(12-20)19-21-18(23)16-5-3-4-6-17(16)24-19/h3-11H,1-2H3/b14-11+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 333.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6194020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).