(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

C23H24BrN5O2S — CID 136897387

About (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

(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 (PubChem CID 136897387) has the molecular formula C23H24BrN5O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136897387
• Molecular Formula: C23H24BrN5O2S
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.08
• IUPAC Name: (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
• SMILES: CC(/C=C/c1ccc(N(C)C)cc1)=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1
• InChI: InChI=1S/C23H24BrN5O2S/c1-15(4-5-16-6-12-19(13-7-16)29(2)3)27-28-23-26-21(30)14-20(32-23)22(31)25-18-10-8-17(24)9-11-18/h4-13,20H,14H2,1-3H3,(H,25,31)(H,26,28,30)/b5-4+,27-15-/t20-/m1/s1
• InChIKey: MRQNHPSPQNWFSF-TZGGXPEESA-N
• XLogP: 4.52
• TPSA: 86.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(/C=C/c1ccc(N(C)C)cc1)=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1.

What is the InChIKey of (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?

The InChIKey is MRQNHPSPQNWFSF-TZGGXPEESA-N. The full InChI is InChI=1S/C23H24BrN5O2S/c1-15(4-5-16-6-12-19(13-7-16)29(2)3)27-28-23-26-21(30)14-20(32-23)22(31)25-18-10-8-17(24)9-11-18/h4-13,20H,14H2,1-3H3,(H,25,31)(H,26,28,30)/b5-4+,27-15-/t20-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 514.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 136897387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).