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

C27H26N2O3S — CID 92697041

IUPAC(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(/C=C2/Sc3ccc(C(=O)N[C@@H](C)CCc4ccccc4)cc3NC2=O)c1
InChIInChI=1S/C27H26N2O3S/c1-18(11-12-19-7-4-3-5-8-19)28-26(30)21-13-14-24-23(17-21)29-27(31)25(33-24)16-20-9-6-10-22(15-20)32-2/h3-10,13-18H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t18-/m0/s1
InChIKeyOGEJKBWFVIUJNJ-LEBHPONQSA-N
MW458.58 g/mol
LogP5.53
Rot. Bonds7

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

(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697041) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID92697041
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(/C=C2/Sc3ccc(C(=O)N[C@@H](C)CCc4ccccc4)cc3NC2=O)c1
InChIInChI=1S/C27H26N2O3S/c1-18(11-12-19-7-4-3-5-8-19)28-26(30)21-13-14-24-23(17-21)29-27(31)25(33-24)16-20-9-6-10-22(15-20)32-2/h3-10,13-18H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t18-/m0/s1
InChIKeyOGEJKBWFVIUJNJ-LEBHPONQSA-N
XLogP5.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92667046
2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 3571400
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
CID 5086994
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373831
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (CID 92697041) is (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is COc1cccc(/C=C2/Sc3ccc(C(=O)N[C@@H](C)CCc4ccccc4)cc3NC2=O)c1.
What is the InChIKey of (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is OGEJKBWFVIUJNJ-LEBHPONQSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-18(11-12-19-7-4-3-5-8-19)28-26(30)21-13-14-24-23(17-21)29-27(31)25(33-24)16-20-9-6-10-22(15-20)32-2/h3-10,13-18H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t18-/m0/s1.
What are the key properties of (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).