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

C24H16BrClN2O3S2 — CID 126084816

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

N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126084816) has the molecular formula C24H16BrClN2O3S2 and a molecular weight of 559.89 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126084816
• Molecular Formula: C24H16BrClN2O3S2
• Molecular Weight: 559.89 g/mol
• Exact Mass: 557.95
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C24H16BrClN2O3S2/c25-16-3-7-18(8-4-16)27-22(29)14-28-23(30)21(33-24(28)31)13-15-1-9-19(10-2-15)32-20-11-5-17(26)6-12-20/h1-13H,14H2,(H,27,29)/b21-13-
• InChIKey: IDFMYSPKNGQFMQ-BKUYFWCQSA-N
• XLogP: 6.93
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	6.93
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 N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126084816) is N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(Br)cc1.

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

The InChIKey is IDFMYSPKNGQFMQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16BrClN2O3S2/c25-16-3-7-18(8-4-16)27-22(29)14-28-23(30)21(33-24(28)31)13-15-1-9-19(10-2-15)32-20-11-5-17(26)6-12-20/h1-13H,14H2,(H,27,29)/b21-13-.

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

N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 559.89 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126084816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).