2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C23H24FN5O2S — CID 135470558

IUPAC2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCC(C=Cc1ccc(N(C)C)cc1)=NN=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1
InChIInChI=1S/C23H24FN5O2S/c1-15(8-9-16-10-12-17(13-11-16)29(2)3)27-28-23-26-21(30)14-20(32-23)22(31)25-19-7-5-4-6-18(19)24/h4-13,20H,14H2,1-3H3,(H,25,31)(H,26,28,30)
InChIKeyXFVCNFYCVXWKNB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135470558) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135470558
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCC(C=Cc1ccc(N(C)C)cc1)=NN=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1
InChIInChI=1S/C23H24FN5O2S/c1-15(8-9-16-10-12-17(13-11-16)29(2)3)27-28-23-26-21(30)14-20(32-23)22(31)25-19-7-5-4-6-18(19)24/h4-13,20H,14H2,1-3H3,(H,25,31)(H,26,28,30)
InChIKeyXFVCNFYCVXWKNB-UHFFFAOYSA-N
XLogP3.90
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135677366
(2Z,6R)-N-(4-bromophenyl)-2-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136897387
(2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135693167
N-(2-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135531029
N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135459286
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
(6R)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137199752
(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
CID 137230444
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135470558) is 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CC(C=Cc1ccc(N(C)C)cc1)=NN=C1NC(=O)CC(C(=O)Nc2ccccc2F)S1.
What is the InChIKey of 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is XFVCNFYCVXWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15(8-9-16-10-12-17(13-11-16)29(2)3)27-28-23-26-21(30)14-20(32-23)22(31)25-19-7-5-4-6-18(19)24/h4-13,20H,14H2,1-3H3,(H,25,31)(H,26,28,30).
What are the key properties of 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135470558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).