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

C24H17ClFN3O4S — CID 23099848

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

4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 23099848) has the molecular formula C24H17ClFN3O4S and a molecular weight of 497.94 g/mol. Its IUPAC name is 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 23099848
• Molecular Formula: C24H17ClFN3O4S
• Molecular Weight: 497.94 g/mol
• Exact Mass: 497.06
• IUPAC Name: 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-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(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H17ClFN3O4S/c1-12-9-15(13(2)28(12)16-5-3-14(4-6-16)23(32)33)10-18-21(30)27-24(34)29(22(18)31)17-7-8-20(26)19(25)11-17/h3-11H,1-2H3,(H,32,33)(H,27,30,34)/b18-10-
• InChIKey: NLLSTAVCSLOOPA-ZDLGFXPLSA-N
• XLogP: 4.42
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.94
LogP ≤ 5	4.42
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 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 23099848) is 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-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(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1.

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

The InChIKey is NLLSTAVCSLOOPA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H17ClFN3O4S/c1-12-9-15(13(2)28(12)16-5-3-14(4-6-16)23(32)33)10-18-21(30)27-24(34)29(22(18)31)17-7-8-20(26)19(25)11-17/h3-11H,1-2H3,(H,32,33)(H,27,30,34)/b18-10-.

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

4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 497.94 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 23099848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).