(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C23H26N2O5S — CID 46373831

IUPAC(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2)OCC
InChIInChI=1S/C23H26N2O5S/c1-4-29-21(30-5-2)14-24-22(26)16-9-10-19-18(13-16)25-23(27)20(31-19)12-15-7-6-8-17(11-15)28-3/h6-13,21H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b20-12+
InChIKeyBKGDFFKSUVHHIB-UDWIEESQSA-N
MW442.54 g/mol
LogP3.91
Rot. Bonds9

About (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373831) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373831
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2)OCC
InChIInChI=1S/C23H26N2O5S/c1-4-29-21(30-5-2)14-24-22(26)16-9-10-19-18(13-16)25-23(27)20(31-19)12-15-7-6-8-17(11-15)28-3/h6-13,21H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b20-12+
InChIKeyBKGDFFKSUVHHIB-UDWIEESQSA-N
XLogP3.91
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
CID 5086994
(2E)-N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373829
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259016

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373831) is (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCOC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2)OCC.
What is the InChIKey of (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BKGDFFKSUVHHIB-UDWIEESQSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-29-21(30-5-2)14-24-22(26)16-9-10-19-18(13-16)25-23(27)20(31-19)12-15-7-6-8-17(11-15)28-3/h6-13,21H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b20-12+.
What are the key properties of (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).