(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

C19H20N2O5S2 — CID 42571718

IUPAC(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C\c2ccc(N3CCOCC3)s2)N(CCO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S2/c22-10-7-21-16(19(23)15-3-1-2-4-17(15)28(21,24)25)13-14-5-6-18(27-14)20-8-11-26-12-9-20/h1-6,13,22H,7-12H2/b16-13+
InChIKeyQZVHEXJGZVHUSN-DTQAZKPQSA-N
MW420.51 g/mol
LogP1.81
Rot. Bonds4

About (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 42571718) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID42571718
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C\c2ccc(N3CCOCC3)s2)N(CCO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S2/c22-10-7-21-16(19(23)15-3-1-2-4-17(15)28(21,24)25)13-14-5-6-18(27-14)20-8-11-26-12-9-20/h1-6,13,22H,7-12H2/b16-13+
InChIKeyQZVHEXJGZVHUSN-DTQAZKPQSA-N
XLogP1.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 42571718) is (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is O=C1/C(=C\c2ccc(N3CCOCC3)s2)N(CCO)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is QZVHEXJGZVHUSN-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c22-10-7-21-16(19(23)15-3-1-2-4-17(15)28(21,24)25)13-14-5-6-18(27-14)20-8-11-26-12-9-20/h1-6,13,22H,7-12H2/b16-13+.
What are the key properties of (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 420.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(2-hydroxyethyl)-3-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 42571718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).