2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium

C27H36N3O3S+ — CID 5086994

IUPAC2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc3NC2=O)c1
InChIInChI=1S/C27H35N3O3S/c1-18(2)16-30(17-19(3)4)12-11-28-26(31)21-9-10-24-23(15-21)29-27(32)25(34-24)14-20-7-6-8-22(13-20)33-5/h6-10,13-15,18-19H,11-12,16-17H2,1-5H3,(H,28,31)(H,29,32)/p+1
InChIKeyJVFXJKWDECTSQY-UHFFFAOYSA-O
MW482.67 g/mol
LogP3.71
Rot. Bonds10

About 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium

2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium (PubChem CID 5086994) has the molecular formula C27H36N3O3S+ and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium.

Molecular Properties

Compound Name2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
PubChem CID5086994
Molecular FormulaC27H36N3O3S+
Molecular Weight482.67 g/mol
Exact Mass482.25
IUPAC Name2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc3NC2=O)c1
InChIInChI=1S/C27H35N3O3S/c1-18(2)16-30(17-19(3)4)12-11-28-26(31)21-9-10-24-23(15-21)29-27(32)25(34-24)14-20-7-6-8-22(13-20)33-5/h6-10,13-15,18-19H,11-12,16-17H2,1-5H3,(H,28,31)(H,29,32)/p+1
InChIKeyJVFXJKWDECTSQY-UHFFFAOYSA-O
XLogP3.71
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
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
(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
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
(2Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46258995
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium?
The IUPAC name of 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium (CID 5086994) is 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium.
What is the SMILES notation for 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium?
The canonical SMILES for 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium is COc1cccc(C=C2Sc3ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc3NC2=O)c1.
What is the InChIKey of 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium?
The InChIKey is JVFXJKWDECTSQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N3O3S/c1-18(2)16-30(17-19(3)4)12-11-28-26(31)21-9-10-24-23(15-21)29-27(32)25(34-24)14-20-7-6-8-22(13-20)33-5/h6-10,13-15,18-19H,11-12,16-17H2,1-5H3,(H,28,31)(H,29,32)/p+1.
What are the key properties of 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium?
2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium has a molecular weight of 482.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium is sourced from PubChem (CID 5086994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).