N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H21ClFN3O4S — CID 126226218

About N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126226218) has the molecular formula C25H21ClFN3O4S and a molecular weight of 513.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126226218
• Molecular Formula: C25H21ClFN3O4S
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)c2C)cc1
• InChI: InChI=1S/C25H21ClFN3O4S/c1-14-10-16(15(2)30(14)18-5-7-19(34-3)8-6-18)11-22-24(32)29(25(33)35-22)13-23(31)28-17-4-9-21(27)20(26)12-17/h4-12H,13H2,1-3H3,(H,28,31)/b22-11-
• InChIKey: XMYFJHCTJRIVPK-JJFYIABZSA-N
• XLogP: 5.57
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126226218) is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)c2C)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XMYFJHCTJRIVPK-JJFYIABZSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S/c1-14-10-16(15(2)30(14)18-5-7-19(34-3)8-6-18)11-22-24(32)29(25(33)35-22)13-23(31)28-17-4-9-21(27)20(26)12-17/h4-12H,13H2,1-3H3,(H,28,31)/b22-11-.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 513.98 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).