3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C29H19IN2O5S — CID 4002885

About 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 4002885) has the molecular formula C29H19IN2O5S and a molecular weight of 634.45 g/mol. Its IUPAC name is 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 4002885
• Molecular Formula: C29H19IN2O5S
• Molecular Weight: 634.45 g/mol
• Exact Mass: 634.01
• IUPAC Name: 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccc3ccccc3c2)c(I)c1
• InChI: InChI=1S/C29H19IN2O5S/c30-24-14-17(9-11-25(24)37-16-18-8-10-19-4-1-2-5-20(19)12-18)13-23-26(33)31-29(38)32(27(23)34)22-7-3-6-21(15-22)28(35)36/h1-15H,16H2,(H,35,36)(H,31,33,38)
• InChIKey: JLJMBXHSZQENQK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.45
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 4002885) is 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccc3ccccc3c2)c(I)c1.

What is the InChIKey of 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is JLJMBXHSZQENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19IN2O5S/c30-24-14-17(9-11-25(24)37-16-18-8-10-19-4-1-2-5-20(19)12-18)13-23-26(33)31-29(38)32(27(23)34)22-7-3-6-21(15-22)28(35)36/h1-15H,16H2,(H,35,36)(H,31,33,38).

What are the key properties of 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 634.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 4002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).