N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C20H20BrN5O2S — CID 135459286

IUPACN-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN(C)c1ccc(C=NN=C2NC(=O)CC(C(=O)Nc3ccc(Br)cc3)S2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-26(2)16-9-3-13(4-10-16)12-22-25-20-24-18(27)11-17(29-20)19(28)23-15-7-5-14(21)6-8-15/h3-10,12,17H,11H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyACRUGPCFMDLAKU-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.47
Rot. Bonds5

About N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135459286) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135459286
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC NameN-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN(C)c1ccc(C=NN=C2NC(=O)CC(C(=O)Nc3ccc(Br)cc3)S2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-26(2)16-9-3-13(4-10-16)12-22-25-20-24-18(27)11-17(29-20)19(28)23-15-7-5-14(21)6-8-15/h3-10,12,17H,11H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyACRUGPCFMDLAKU-UHFFFAOYSA-N
XLogP3.47
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2E)-N-(4-bromophenyl)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526927
(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
N-(2-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135531029
(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136919153
(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526880
(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137206872
(6R)-2-[(Z)-benzylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136755662
(6R)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137199752
(2E)-N-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135856600
(6R)-N-(3,4-dichlorophenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136689655
(2Z,6R)-N-(4-bromophenyl)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136750792
N-(4-bromophenyl)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137221017

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135459286) is N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is CN(C)c1ccc(C=NN=C2NC(=O)CC(C(=O)Nc3ccc(Br)cc3)S2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ACRUGPCFMDLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-26(2)16-9-3-13(4-10-16)12-22-25-20-24-18(27)11-17(29-20)19(28)23-15-7-5-14(21)6-8-15/h3-10,12,17H,11H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135459286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).