2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C27H21BrFN3O4S2 — CID 126140770

About 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126140770) has the molecular formula C27H21BrFN3O4S2 and a molecular weight of 614.52 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126140770
• Molecular Formula: C27H21BrFN3O4S2
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.01
• IUPAC Name: 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2cc(Br)ccc21)NCc1cccs1
• InChI: InChI=1S/C27H21BrFN3O4S2/c28-18-3-8-23-22(13-18)17(15-31(23)16-25(33)30-14-21-2-1-11-37-21)12-24-26(34)32(27(35)38-24)9-10-36-20-6-4-19(29)5-7-20/h1-8,11-13,15H,9-10,14,16H2,(H,30,33)/b24-12-
• InChIKey: TXHUSDOYUCVHSQ-MSXFZWOLSA-N
• XLogP: 6.04
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126140770) is 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2cc(Br)ccc21)NCc1cccs1.

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

The InChIKey is TXHUSDOYUCVHSQ-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H21BrFN3O4S2/c28-18-3-8-23-22(13-18)17(15-31(23)16-25(33)30-14-21-2-1-11-37-21)12-24-26(34)32(27(35)38-24)9-10-36-20-6-4-19(29)5-7-20/h1-8,11-13,15H,9-10,14,16H2,(H,30,33)/b24-12-.

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

2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 614.52 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126140770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).