(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C19H14N2O2S — CID 6194025

IUPAC(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C19H14N2O2S/c1-2-23-15-9-7-13(8-10-15)11-14(12-20)19-21-18(22)16-5-3-4-6-17(16)24-19/h3-11H,2H2,1H3/b14-11+
InChIKeyTZIYVASAEQTERG-SDNWHVSQSA-N
MW334.40 g/mol
LogP4.12
Rot. Bonds4

About (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 6194025) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID6194025
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C19H14N2O2S/c1-2-23-15-9-7-13(8-10-15)11-14(12-20)19-21-18(22)16-5-3-4-6-17(16)24-19/h3-11H,2H2,1H3/b14-11+
InChIKeyTZIYVASAEQTERG-SDNWHVSQSA-N
XLogP4.12
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194010
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
CID 3577359
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5332083
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 6194025) is (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)c2nc(=O)c3ccccc3s2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is TZIYVASAEQTERG-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-2-23-15-9-7-13(8-10-15)11-14(12-20)19-21-18(22)16-5-3-4-6-17(16)24-19/h3-11H,2H2,1H3/b14-11+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 334.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6194025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).