2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

C23H18BrN3O3S — CID 126024367

About 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126024367) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126024367
• Molecular Formula: C23H18BrN3O3S
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.03
• IUPAC Name: 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(Br)c2)C1=O
• InChI: InChI=1S/C23H18BrN3O3S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(31-23(27)30)13-18-9-5-11-26(18)17-8-4-7-16(24)12-17/h2-13H,14H2,1H3,(H,25,28)/b20-13-
• InChIKey: FZJDAPGJBHJKMG-MOSHPQCFSA-N
• XLogP: 5.22
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 126024367) is 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(Br)c2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is FZJDAPGJBHJKMG-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(31-23(27)30)13-18-9-5-11-26(18)17-8-4-7-16(24)12-17/h2-13H,14H2,1H3,(H,25,28)/b20-13-.

What are the key properties of 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 496.39 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126024367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).