2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H24BrN3O4S — CID 126155482

About 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 126155482) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 126155482
• Molecular Formula: C22H24BrN3O4S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C22H24BrN3O4S/c1-2-7-26-21(28)19(31-22(26)29)9-14-12-25(18-6-5-15(23)10-17(14)18)13-20(27)24-11-16-4-3-8-30-16/h5-6,9-10,12,16H,2-4,7-8,11,13H2,1H3,(H,24,27)/b19-9-/t16-/m1/s1
• InChIKey: ZASLVYMRDYZFHJ-OSSOMXAKSA-N
• XLogP: 4.15
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 126155482) is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)C1=O.

What is the InChIKey of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is ZASLVYMRDYZFHJ-OSSOMXAKSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c1-2-7-26-21(28)19(31-22(26)29)9-14-12-25(18-6-5-15(23)10-17(14)18)13-20(27)24-11-16-4-3-8-30-16/h5-6,9-10,12,16H,2-4,7-8,11,13H2,1H3,(H,24,27)/b19-9-/t16-/m1/s1.

What are the key properties of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 506.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126155482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).