methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H15NO4S — CID 6242783

IUPACmethyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2
InChIInChI=1S/C18H15NO4S/c1-22-13-5-3-4-11(8-13)9-16-17(20)19-14-10-12(18(21)23-2)6-7-15(14)24-16/h3-10H,1-2H3,(H,19,20)/b16-9+
InChIKeyVKRVGWKEKVAWQX-CXUHLZMHSA-N
MW341.39 g/mol
LogP3.57
Rot. Bonds3

About methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 6242783) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID6242783
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namemethyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2
InChIInChI=1S/C18H15NO4S/c1-22-13-5-3-4-11(8-13)9-16-17(20)19-14-10-12(18(21)23-2)6-7-15(14)24-16/h3-10H,1-2H3,(H,19,20)/b16-9+
InChIKeyVKRVGWKEKVAWQX-CXUHLZMHSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
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
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373831
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
(2E)-N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373829
2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
CID 5086994
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 6242783) is methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2.
What is the InChIKey of methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is VKRVGWKEKVAWQX-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-22-13-5-3-4-11(8-13)9-16-17(20)19-14-10-12(18(21)23-2)6-7-15(14)24-16/h3-10H,1-2H3,(H,19,20)/b16-9+.
What are the key properties of methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 6242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).