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

C23H14N2O2S — CID 4702359

IUPAC2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Oc2ccccc2)c1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C23H14N2O2S/c24-15-17(23-25-22(26)20-11-4-5-12-21(20)28-23)13-16-7-6-10-19(14-16)27-18-8-2-1-3-9-18/h1-14H
InChIKeyAPFUTOMAWOPZHJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.51
Rot. Bonds4

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

2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 4702359) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID4702359
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Oc2ccccc2)c1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C23H14N2O2S/c24-15-17(23-25-22(26)20-11-4-5-12-21(20)28-23)13-16-7-6-10-19(14-16)27-18-8-2-1-3-9-18/h1-14H
InChIKeyAPFUTOMAWOPZHJ-UHFFFAOYSA-N
XLogP5.51
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.51
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

(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
CID 75409581
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
(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
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 7741892
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 4702359) is 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile is N#CC(=Cc1cccc(Oc2ccccc2)c1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is APFUTOMAWOPZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c24-15-17(23-25-22(26)20-11-4-5-12-21(20)28-23)13-16-7-6-10-19(14-16)27-18-8-2-1-3-9-18/h1-14H.
What are the key properties of 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 382.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4702359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).