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

C17H9N3O3S — CID 6194010

IUPAC(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H9N3O3S/c18-10-12(9-11-5-7-13(8-6-11)20(22)23)17-19-16(21)14-3-1-2-4-15(14)24-17/h1-9H/b12-9+
InChIKeyBJPJOLUARBEAHQ-FMIVXFBMSA-N
MW335.34 g/mol
LogP3.63
Rot. Bonds3

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

(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 6194010) has the molecular formula C17H9N3O3S and a molecular weight of 335.34 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID6194010
Molecular FormulaC17H9N3O3S
Molecular Weight335.34 g/mol
Exact Mass335.04
IUPAC Name(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H9N3O3S/c18-10-12(9-11-5-7-13(8-6-11)20(22)23)17-19-16(21)14-3-1-2-4-15(14)24-17/h1-9H/b12-9+
InChIKeyBJPJOLUARBEAHQ-FMIVXFBMSA-N
XLogP3.63
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 6194010) is (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is BJPJOLUARBEAHQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H9N3O3S/c18-10-12(9-11-5-7-13(8-6-11)20(22)23)17-19-16(21)14-3-1-2-4-15(14)24-17/h1-9H/b12-9+.
What are the key properties of (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 335.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6194010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).