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

C24H27N5O3S — CID 135677366

IUPAC(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC(=O)N/C(=N\N=C(C)C=Cc2ccc(N(C)C)cc2)S1
InChIInChI=1S/C24H27N5O3S/c1-16(9-10-17-11-13-18(14-12-17)29(2)3)27-28-24-26-22(30)15-21(33-24)23(31)25-19-7-5-6-8-20(19)32-4/h5-14,21H,15H2,1-4H3,(H,25,31)(H,26,28,30)
InChIKeyIIZURFRPWWCFSZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.77
Rot. Bonds7

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

(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135677366) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135677366
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC(=O)N/C(=N\N=C(C)C=Cc2ccc(N(C)C)cc2)S1
InChIInChI=1S/C24H27N5O3S/c1-16(9-10-17-11-13-18(14-12-17)29(2)3)27-28-24-26-22(30)15-21(33-24)23(31)25-19-7-5-6-8-20(19)32-4/h5-14,21H,15H2,1-4H3,(H,25,31)(H,26,28,30)
InChIKeyIIZURFRPWWCFSZ-UHFFFAOYSA-N
XLogP3.77
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135470558
(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-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137273863
(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
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135740633
(6R)-2-[(Z)-benzylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136755662
(2E)-2-(benzylidenehydrazinylidene)-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135698433
(2E)-N-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135800874
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135677366) is (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccccc1NC(=O)C1CC(=O)N/C(=N\N=C(C)C=Cc2ccc(N(C)C)cc2)S1.
What is the InChIKey of (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is IIZURFRPWWCFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16(9-10-17-11-13-18(14-12-17)29(2)3)27-28-24-26-22(30)15-21(33-24)23(31)25-19-7-5-6-8-20(19)32-4/h5-14,21H,15H2,1-4H3,(H,25,31)(H,26,28,30).
What are the key properties of (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135677366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).