(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H16N4O2S — CID 35875181

IUPAC(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H16N4O2S/c25-19(22-15-7-8-18-17(10-15)23-20(26)13-27-18)9-6-14-11-21-24(12-14)16-4-2-1-3-5-16/h1-12H,13H2,(H,22,25)(H,23,26)/b9-6+
InChIKeyWAYMRVYQXGLNDG-RMKNXTFCSA-N
MW376.44 g/mol
LogP3.57
Rot. Bonds4

About (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 35875181) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID35875181
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H16N4O2S/c25-19(22-15-7-8-18-17(10-15)23-20(26)13-27-18)9-6-14-11-21-24(12-14)16-4-2-1-3-5-16/h1-12H,13H2,(H,22,25)(H,23,26)/b9-6+
InChIKeyWAYMRVYQXGLNDG-RMKNXTFCSA-N
XLogP3.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 35875181) is (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is WAYMRVYQXGLNDG-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-19(22-15-7-8-18-17(10-15)23-20(26)13-27-18)9-6-14-11-21-24(12-14)16-4-2-1-3-5-16/h1-12H,13H2,(H,22,25)(H,23,26)/b9-6+.
What are the key properties of (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 35875181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).