ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

C26H29N3O4S — CID 46250338

IUPACethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2C)S3)CC1
InChIInChI=1S/C26H29N3O4S/c1-4-33-26(32)29-13-11-20(12-14-29)27-24(30)19-9-10-22-21(15-19)28(3)25(31)23(34-22)16-18-8-6-5-7-17(18)2/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,27,30)/b23-16-
InChIKeyPLFWCJOJAYJTJE-KQWNVCNZSA-N
MW479.60 g/mol
LogP4.46
Rot. Bonds4

About ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 46250338) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
PubChem CID46250338
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Nameethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2C)S3)CC1
InChIInChI=1S/C26H29N3O4S/c1-4-33-26(32)29-13-11-20(12-14-29)27-24(30)19-9-10-22-21(15-19)28(3)25(31)23(34-22)16-18-8-6-5-7-17(18)2/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,27,30)/b23-16-
InChIKeyPLFWCJOJAYJTJE-KQWNVCNZSA-N
XLogP4.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 24789880
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657146
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 3531021
(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657064
(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657148
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3278270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 46250338) is ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2ccccc2C)S3)CC1.
What is the InChIKey of ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PLFWCJOJAYJTJE-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-33-26(32)29-13-11-20(12-14-29)27-24(30)19-9-10-22-21(15-19)28(3)25(31)23(34-22)16-18-8-6-5-7-17(18)2/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,27,30)/b23-16-.
What are the key properties of ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46250338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).