N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane

C23H26BrN3O5S — CID 159046477

About N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane

N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane (PubChem CID 159046477) has the molecular formula C23H26BrN3O5S and a molecular weight of 536.45 g/mol. Its IUPAC name is N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane.

Molecular Properties

• Compound Name: N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane
• PubChem CID: 159046477
• Molecular Formula: C23H26BrN3O5S
• Molecular Weight: 536.45 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane
• SMILES: CC.CC(C)C(=O)Nc1cncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1
• InChI: InChI=1S/C21H20BrN3O5S.C2H6/c1-11(2)19(27)24-14-4-12(8-23-9-14)10-30-17-5-13(15(22)7-16(17)26)6-18-20(28)25(3)21(29)31-18;1-2/h4-9,11,26H,10H2,1-3H3,(H,24,27);1-2H3/b18-6-
• InChIKey: JWSJCHROWIJOID-FNUWUMQRSA-N
• XLogP: 5.42
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane?

The IUPAC name of N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane (CID 159046477) is N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane.

What is the SMILES notation for N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane?

The canonical SMILES for N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane is CC.CC(C)C(=O)Nc1cncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1.

What is the InChIKey of N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane?

The InChIKey is JWSJCHROWIJOID-FNUWUMQRSA-N. The full InChI is InChI=1S/C21H20BrN3O5S.C2H6/c1-11(2)19(27)24-14-4-12(8-23-9-14)10-30-17-5-13(15(22)7-16(17)26)6-18-20(28)25(3)21(29)31-18;1-2/h4-9,11,26H,10H2,1-3H3,(H,24,27);1-2H3/b18-6-;.

What are the key properties of N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane?

N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane has a molecular weight of 536.45 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane is sourced from PubChem (CID 159046477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).