2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C27H26BrN3O3S2 — CID 126144343

About 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126144343) has the molecular formula C27H26BrN3O3S2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 126144343
• Molecular Formula: C27H26BrN3O3S2
• Molecular Weight: 584.56 g/mol
• Exact Mass: 583.06
• IUPAC Name: 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1
• InChI: InChI=1S/C27H26BrN3O3S2/c28-20-8-9-23-22(14-20)19(16-30(23)17-25(32)29-15-21-7-4-12-34-21)13-24-26(33)31(27(35)36-24)11-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,13-14,16,21H,4,7,10-12,15,17H2,(H,29,32)/b24-13-/t21-/m0/s1
• InChIKey: ZHHCERGAAMQLCA-JWRUUXOFSA-N
• XLogP: 5.14
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126144343) is 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(Cn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1.

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

The InChIKey is ZHHCERGAAMQLCA-JWRUUXOFSA-N. The full InChI is InChI=1S/C27H26BrN3O3S2/c28-20-8-9-23-22(14-20)19(16-30(23)17-25(32)29-15-21-7-4-12-34-21)13-24-26(33)31(27(35)36-24)11-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,13-14,16,21H,4,7,10-12,15,17H2,(H,29,32)/b24-13-/t21-/m0/s1.

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

2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 584.56 g/mol, XLogP of 5.14, 8 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)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126144343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).