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

C25H23Br2N3O4S — CID 126134977

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

2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126134977) has the molecular formula C25H23Br2N3O4S and a molecular weight of 621.35 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126134977
• Molecular Formula: C25H23Br2N3O4S
• Molecular Weight: 621.35 g/mol
• Exact Mass: 618.98
• IUPAC Name: 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C25H23Br2N3O4S/c1-34-10-2-9-28-23(31)15-29-14-17(20-12-19(27)7-8-21(20)29)11-22-24(32)30(25(33)35-22)13-16-3-5-18(26)6-4-16/h3-8,11-12,14H,2,9-10,13,15H2,1H3,(H,28,31)/b22-11-
• InChIKey: GGNZIZMLUNJWDO-JJFYIABZSA-N
• XLogP: 5.56
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.35
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126134977) is 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2cc(Br)ccc21.

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

The InChIKey is GGNZIZMLUNJWDO-JJFYIABZSA-N. The full InChI is InChI=1S/C25H23Br2N3O4S/c1-34-10-2-9-28-23(31)15-29-14-17(20-12-19(27)7-8-21(20)29)11-22-24(32)30(25(33)35-22)13-16-3-5-18(26)6-4-16/h3-8,11-12,14H,2,9-10,13,15H2,1H3,(H,28,31)/b22-11-.

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

2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 621.35 g/mol, XLogP of 5.56, 9 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)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126134977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).