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

C17H9IN2OS — CID 6194023

IUPAC(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H9IN2OS/c18-13-5-3-4-11(9-13)8-12(10-19)17-20-16(21)14-6-1-2-7-15(14)22-17/h1-9H/b12-8+
InChIKeyANHQEMWNIDDYDZ-XYOKQWHBSA-N
MW416.24 g/mol
LogP4.33
Rot. Bonds2

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

(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 6194023) has the molecular formula C17H9IN2OS and a molecular weight of 416.24 g/mol. Its IUPAC name is (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID6194023
Molecular FormulaC17H9IN2OS
Molecular Weight416.24 g/mol
Exact Mass415.95
IUPAC Name(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H9IN2OS/c18-13-5-3-4-11(9-13)8-12(10-19)17-20-16(21)14-6-1-2-7-15(14)22-17/h1-9H/b12-8+
InChIKeyANHQEMWNIDDYDZ-XYOKQWHBSA-N
XLogP4.33
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(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
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
CID 75409581
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785
(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile
CID 135607817
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 6194023) is (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cccc(I)c1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is ANHQEMWNIDDYDZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H9IN2OS/c18-13-5-3-4-11(9-13)8-12(10-19)17-20-16(21)14-6-1-2-7-15(14)22-17/h1-9H/b12-8+.
What are the key properties of (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 416.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6194023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).