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

C24H17Cl2N3O4S — CID 126256459

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

2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126256459) has the molecular formula C24H17Cl2N3O4S and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126256459
• Molecular Formula: C24H17Cl2N3O4S
• Molecular Weight: 514.39 g/mol
• Exact Mass: 513.03
• IUPAC Name: 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C24H17Cl2N3O4S/c1-12-9-14(13(2)28(12)15-7-8-18(25)16(11-15)23(32)33)10-17-21(30)27-24(34)29(22(17)31)20-6-4-3-5-19(20)26/h3-11H,1-2H3,(H,32,33)(H,27,30,34)/b17-10+
• InChIKey: MWVAOHAZNVLQAN-LICLKQGHSA-N
• XLogP: 4.93
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	4.93
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': '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-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126256459) is 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-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-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.

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

The InChIKey is MWVAOHAZNVLQAN-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4S/c1-12-9-14(13(2)28(12)15-7-8-18(25)16(11-15)23(32)33)10-17-21(30)27-24(34)29(22(17)31)20-6-4-3-5-19(20)26/h3-11H,1-2H3,(H,32,33)(H,27,30,34)/b17-10+.

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

2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 514.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126256459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).