N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H25BrClN3O3S — CID 99886574

About N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 99886574) has the molecular formula C25H25BrClN3O3S and a molecular weight of 562.92 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 99886574
• Molecular Formula: C25H25BrClN3O3S
• Molecular Weight: 562.92 g/mol
• Exact Mass: 561.05
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc21
• InChI: InChI=1S/C25H25BrClN3O3S/c1-14-12-25(2,3)29(4)20-11-19(27)15(9-18(14)20)10-21-23(32)30(24(33)34-21)13-22(31)28-17-7-5-16(26)6-8-17/h5-11,14H,12-13H2,1-4H3,(H,28,31)/b21-10-/t14-/m1/s1
• InChIKey: ARBRHYXHNCXIQX-YYLUKMIBSA-N
• XLogP: 6.50
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.92
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 99886574) is N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc21.

What is the InChIKey of N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ARBRHYXHNCXIQX-YYLUKMIBSA-N. The full InChI is InChI=1S/C25H25BrClN3O3S/c1-14-12-25(2,3)29(4)20-11-19(27)15(9-18(14)20)10-21-23(32)30(24(33)34-21)13-22(31)28-17-7-5-16(26)6-8-17/h5-11,14H,12-13H2,1-4H3,(H,28,31)/b21-10-/t14-/m1/s1.

What are the key properties of N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 562.92 g/mol, XLogP of 6.50, 4 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-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 99886574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).