(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H17ClFIN2O4S — CID 124601339

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124601339) has the molecular formula C25H17ClFIN2O4S and a molecular weight of 622.84 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124601339
• Molecular Formula: C25H17ClFIN2O4S
• Molecular Weight: 622.84 g/mol
• Exact Mass: 621.96
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H17ClFIN2O4S/c1-33-21-12-15(11-19(28)22(21)34-13-14-6-8-16(26)9-7-14)10-17-23(31)29-25(35)30(24(17)32)20-5-3-2-4-18(20)27/h2-12H,13H2,1H3,(H,29,31,35)/b17-10-
• InChIKey: KWUSGMQHWLKJEP-YVLHZVERSA-N
• XLogP: 5.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	5.50
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': '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 (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124601339) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is KWUSGMQHWLKJEP-YVLHZVERSA-N. The full InChI is InChI=1S/C25H17ClFIN2O4S/c1-33-21-12-15(11-19(28)22(21)34-13-14-6-8-16(26)9-7-14)10-17-23(31)29-25(35)30(24(17)32)20-5-3-2-4-18(20)27/h2-12H,13H2,1H3,(H,29,31,35)/b17-10-.

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 622.84 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124601339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).