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

C25H20ClN3O5S — CID 71832673

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

2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 71832673) has the molecular formula C25H20ClN3O5S and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 71832673
• Molecular Formula: C25H20ClN3O5S
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.08
• IUPAC Name: 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)C(=O)NC2=S)cc1
• InChI: InChI=1S/C25H20ClN3O5S/c1-13-10-15(14(2)28(13)17-6-9-19(24(32)33)21(26)12-17)11-20-22(30)27-25(35)29(23(20)31)16-4-7-18(34-3)8-5-16/h4-12H,1-3H3,(H,32,33)(H,27,30,35)
• InChIKey: XVEGVMKFFRWZMD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 71832673) is 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)C(=O)NC2=S)cc1.

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

The InChIKey is XVEGVMKFFRWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S/c1-13-10-15(14(2)28(13)17-6-9-19(24(32)33)21(26)12-17)11-20-22(30)27-25(35)29(23(20)31)16-4-7-18(34-3)8-5-16/h4-12H,1-3H3,(H,32,33)(H,27,30,35).

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

2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 71832673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).