2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C22H21FN4O4S — CID 172967162

IUPAC2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1
InChIInChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+
InChIKeyUPRAQWFUJMSLDD-LGJNPRDNSA-N
MW456.50 g/mol
LogP3.48
Rot. Bonds6

About 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 172967162) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID172967162
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1
InChIInChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+
InChIKeyUPRAQWFUJMSLDD-LGJNPRDNSA-N
XLogP3.48
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
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
methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135534052
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135518927
2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135470558
(2E)-2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135706066
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3819441
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 172967162) is 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is C/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1.
What is the InChIKey of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is UPRAQWFUJMSLDD-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+.
What are the key properties of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 172967162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).