3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

C28H18N2O5S — CID 1123788

About 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1123788) has the molecular formula C28H18N2O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 1123788
• Molecular Formula: C28H18N2O5S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.09
• IUPAC Name: 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C28H18N2O5S/c31-25-23(17-22-14-15-24(35-22)18-8-7-9-19(16-18)27(33)34)26(32)30(21-12-5-2-6-13-21)28(36)29(25)20-10-3-1-4-11-20/h1-17H,(H,33,34)
• InChIKey: IELCYJMWJPCCRA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	5.39
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': '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-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1123788) is 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)c1.

What is the InChIKey of 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is IELCYJMWJPCCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O5S/c31-25-23(17-22-14-15-24(35-22)18-8-7-9-19(16-18)27(33)34)26(32)30(21-12-5-2-6-13-21)28(36)29(25)20-10-3-1-4-11-20/h1-17H,(H,33,34).

What are the key properties of 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 494.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1123788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).