2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

C23H21BrN4O3S2 — CID 126141321

About 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 126141321) has the molecular formula C23H21BrN4O3S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 126141321
• Molecular Formula: C23H21BrN4O3S2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.02
• IUPAC Name: 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)Cn1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C23H21BrN4O3S2/c1-31-8-7-26-21(29)14-27-13-16(18-10-17(24)4-5-19(18)27)9-20-22(30)28(23(32)33-20)12-15-3-2-6-25-11-15/h2-6,9-11,13H,7-8,12,14H2,1H3,(H,26,29)/b20-9-
• InChIKey: PIEPVDCCRHMYDQ-UKWGHVSLSA-N
• XLogP: 3.96
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 126141321) is 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is PIEPVDCCRHMYDQ-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H21BrN4O3S2/c1-31-8-7-26-21(29)14-27-13-16(18-10-17(24)4-5-19(18)27)9-20-22(30)28(23(32)33-20)12-15-3-2-6-25-11-15/h2-6,9-11,13H,7-8,12,14H2,1H3,(H,26,29)/b20-9-.

What are the key properties of 2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?

2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 545.48 g/mol, XLogP of 3.96, 8 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)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 126141321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).