(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H25ClN2O4S — CID 126240923

About (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126240923) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126240923
• Molecular Formula: C24H25ClN2O4S
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.12
• IUPAC Name: (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C24H25ClN2O4S/c1-13(2)16-6-8-17(9-7-16)27-23(29)18(22(28)26-24(27)32)10-15-11-19(25)21(31-14(3)4)20(12-15)30-5/h6-14H,1-5H3,(H,26,28,32)/b18-10+
• InChIKey: XUVYEXYTIQBDSA-VCHYOVAHSA-N
• XLogP: 5.09
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126240923) is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Cl)c1OC(C)C.

What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is XUVYEXYTIQBDSA-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-13(2)16-6-8-17(9-7-16)27-23(29)18(22(28)26-24(27)32)10-15-11-19(25)21(31-14(3)4)20(12-15)30-5/h6-14H,1-5H3,(H,26,28,32)/b18-10+.

What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 472.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126240923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).