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

C23H23Cl2N5O2S — CID 135693167

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

(2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135693167) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 135693167
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CC(C=Cc1ccc(N(C)C)cc1)=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S1
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-14(4-5-15-6-9-17(10-7-15)30(2)3)28-29-23-27-21(31)13-20(33-23)22(32)26-16-8-11-18(24)19(25)12-16/h4-12,20H,13H2,1-3H3,(H,26,32)(H,27,29,31)
• InChIKey: YYDOHIHBTUFZRP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 86.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.06
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 (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135693167) is (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is CC(C=Cc1ccc(N(C)C)cc1)=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S1.

What is the InChIKey of (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is YYDOHIHBTUFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-14(4-5-15-6-9-17(10-7-15)30(2)3)28-29-23-27-21(31)13-20(33-23)22(32)26-16-8-11-18(24)19(25)12-16/h4-12,20H,13H2,1-3H3,(H,26,32)(H,27,29,31).

What are the key properties of (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?

(2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135693167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).