3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C28H19ClN4O5S — CID 4593790

About 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 4593790) has the molecular formula C28H19ClN4O5S and a molecular weight of 559.00 g/mol. Its IUPAC name is 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 4593790
• Molecular Formula: C28H19ClN4O5S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.08
• IUPAC Name: 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: O=C(Cn1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H19ClN4O5S/c29-18-8-10-19(11-9-18)30-24(34)15-32-14-17(21-6-1-2-7-23(21)32)13-22-25(35)31-28(39)33(26(22)36)20-5-3-4-16(12-20)27(37)38/h1-14H,15H2,(H,30,34)(H,37,38)(H,31,35,39)
• InChIKey: WAYXQKOYYFBEFB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 4593790) is 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C(Cn1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is WAYXQKOYYFBEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O5S/c29-18-8-10-19(11-9-18)30-24(34)15-32-14-17(21-6-1-2-7-23(21)32)13-22-25(35)31-28(39)33(26(22)36)20-5-3-4-16(12-20)27(37)38/h1-14H,15H2,(H,30,34)(H,37,38)(H,31,35,39).

What are the key properties of 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 559.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 4593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).