methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C24H24N4O6S — CID 135534052

IUPACmethyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C24H24N4O6S/c1-14(3-4-15-5-10-18-19(11-15)34-13-33-18)27-28-24-26-21(29)12-20(35-24)22(30)25-17-8-6-16(7-9-17)23(31)32-2/h5-11,20H,3-4,12-13H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyXKPOGLFISCHYDE-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.13
Rot. Bonds7

About methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 135534052) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID135534052
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Namemethyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C24H24N4O6S/c1-14(3-4-15-5-10-18-19(11-15)34-13-33-18)27-28-24-26-21(29)12-20(35-24)22(30)25-17-8-6-16(7-9-17)23(31)32-2/h5-11,20H,3-4,12-13H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyXKPOGLFISCHYDE-UHFFFAOYSA-N
XLogP3.13
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135460449
(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135518927
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5078388
ethyl 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135714961
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(2Z,6R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136712471
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 135534052) is methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is XKPOGLFISCHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14(3-4-15-5-10-18-19(11-15)34-13-33-18)27-28-24-26-21(29)12-20(35-24)22(30)25-17-8-6-16(7-9-17)23(31)32-2/h5-11,20H,3-4,12-13H2,1-2H3,(H,25,30)(H,26,28,29).
What are the key properties of methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 496.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135534052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).