(5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H21IN2O5S — CID 6510815

About (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6510815) has the molecular formula C23H21IN2O5S and a molecular weight of 564.40 g/mol. Its IUPAC name is (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 6510815
• Molecular Formula: C23H21IN2O5S
• Molecular Weight: 564.40 g/mol
• Exact Mass: 564.02
• IUPAC Name: (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1OC
• InChI: InChI=1S/C23H21IN2O5S/c1-4-9-31-20-18(24)11-14(12-19(20)29-3)10-17-21(27)25-23(32)26(22(17)28)15-7-6-8-16(13-15)30-5-2/h4,6-8,10-13H,1,5,9H2,2-3H3,(H,25,27,32)/b17-10+
• InChIKey: STQYNRJFKVJDTA-LICLKQGHSA-N
• XLogP: 4.09
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6510815) is (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1OC.

What is the InChIKey of (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is STQYNRJFKVJDTA-LICLKQGHSA-N. The full InChI is InChI=1S/C23H21IN2O5S/c1-4-9-31-20-18(24)11-14(12-19(20)29-3)10-17-21(27)25-23(32)26(22(17)28)15-7-6-8-16(13-15)30-5-2/h4,6-8,10-13H,1,5,9H2,2-3H3,(H,25,27,32)/b17-10+.

What are the key properties of (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 564.40 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).