ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

C24H24ClN3O4S — CID 3531021

IUPACethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C(=Cc2cccc(Cl)c2)S3)CC1
InChIInChI=1S/C24H24ClN3O4S/c1-2-32-24(31)28-10-8-18(9-11-28)26-22(29)16-6-7-20-19(14-16)27-23(30)21(33-20)13-15-4-3-5-17(25)12-15/h3-7,12-14,18H,2,8-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyBADVIMLRPUJEPG-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.78
Rot. Bonds4

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

ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 3531021) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
PubChem CID3531021
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Nameethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C(=Cc2cccc(Cl)c2)S3)CC1
InChIInChI=1S/C24H24ClN3O4S/c1-2-32-24(31)28-10-8-18(9-11-28)26-22(29)16-6-7-20-19(14-16)27-23(30)21(33-20)13-15-4-3-5-17(25)12-15/h3-7,12-14,18H,2,8-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyBADVIMLRPUJEPG-UHFFFAOYSA-N
XLogP4.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697063
ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 24789880
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 4155230
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 6043558
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 3531021) is ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C(=Cc2cccc(Cl)c2)S3)CC1.
What is the InChIKey of ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is BADVIMLRPUJEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-2-32-24(31)28-10-8-18(9-11-28)26-22(29)16-6-7-20-19(14-16)27-23(30)21(33-20)13-15-4-3-5-17(25)12-15/h3-7,12-14,18H,2,8-11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 485.99 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3531021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).