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

C28H17ClN2O5S — CID 50873501

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

2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 50873501) has the molecular formula C28H17ClN2O5S and a molecular weight of 528.97 g/mol. Its IUPAC name is 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 50873501
• Molecular Formula: C28H17ClN2O5S
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.05
• IUPAC Name: 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C28H17ClN2O5S/c29-23-13-11-17(15-21(23)27(34)35)24-14-12-20(36-24)16-22-25(32)30(18-7-3-1-4-8-18)28(37)31(26(22)33)19-9-5-2-6-10-19/h1-16H,(H,34,35)
• InChIKey: KIPVOEDGFICTBA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	6.05
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 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 50873501) is 2-chloro-5-[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 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)ccc1Cl.

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

The InChIKey is KIPVOEDGFICTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2O5S/c29-23-13-11-17(15-21(23)27(34)35)24-14-12-20(36-24)16-22-25(32)30(18-7-3-1-4-8-18)28(37)31(26(22)33)19-9-5-2-6-10-19/h1-16H,(H,34,35).

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

2-chloro-5-[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 528.97 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[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 50873501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).