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

C22H21IN2O5S — CID 126179012

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

(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126179012) has the molecular formula C22H21IN2O5S and a molecular weight of 552.39 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126179012
• Molecular Formula: C22H21IN2O5S
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.02
• IUPAC Name: (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)NC1=S
• InChI: InChI=1S/C22H21IN2O5S/c1-12(2)30-19-15(23)10-13(11-18(19)29-4)9-14-20(26)24-22(31)25(21(14)27)16-7-5-6-8-17(16)28-3/h5-12H,1-4H3,(H,24,26,31)/b14-9+
• InChIKey: HQAURMLNBXXJOT-NTEUORMPSA-N
• XLogP: 3.93
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	3.93
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': '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-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126179012) is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)NC1=S.

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

The InChIKey is HQAURMLNBXXJOT-NTEUORMPSA-N. The full InChI is InChI=1S/C22H21IN2O5S/c1-12(2)30-19-15(23)10-13(11-18(19)29-4)9-14-20(26)24-22(31)25(21(14)27)16-7-5-6-8-17(16)28-3/h5-12H,1-4H3,(H,24,26,31)/b14-9+.

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

(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 552.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126179012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).