(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide

C18H14N2O2S — CID 71680890

IUPAC(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide
SMILESO=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIInChI=1S/C18H14N2O2S/c21-16(12-6-9-13-7-2-1-3-8-13)20-18-19-15-11-5-4-10-14(15)17(22)23-18/h1-11H,12H2,(H,19,20,21)/b9-6+
InChIKeyBOVKXVYCLYUDJU-RMKNXTFCSA-N
MW322.39 g/mol
LogP3.70
Rot. Bonds4

About (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide

(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide (PubChem CID 71680890) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide
PubChem CID71680890
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide
SMILESO=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIInChI=1S/C18H14N2O2S/c21-16(12-6-9-13-7-2-1-3-8-13)20-18-19-15-11-5-4-10-14(15)17(22)23-18/h1-11H,12H2,(H,19,20,21)/b9-6+
InChIKeyBOVKXVYCLYUDJU-RMKNXTFCSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide?
The IUPAC name of (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide (CID 71680890) is (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide.
What is the SMILES notation for (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide?
The canonical SMILES for (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide is O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1.
What is the InChIKey of (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide?
The InChIKey is BOVKXVYCLYUDJU-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-16(12-6-9-13-7-2-1-3-8-13)20-18-19-15-11-5-4-10-14(15)17(22)23-18/h1-11H,12H2,(H,19,20,21)/b9-6+.
What are the key properties of (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide?
(E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide has a molecular weight of 322.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbut-3-enamide is sourced from PubChem (CID 71680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).