2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C26H20BrClN4O2S2 — CID 126143357

About 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126143357) has the molecular formula C26H20BrClN4O2S2 and a molecular weight of 599.96 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126143357
• Molecular Formula: C26H20BrClN4O2S2
• Molecular Weight: 599.96 g/mol
• Exact Mass: 597.99
• IUPAC Name: 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CC(=O)NCc2cccs2)c2ccc(Br)cc12
• InChI: InChI=1S/C26H20BrClN4O2S2/c1-30-23(25(34)32(26(30)35)19-7-5-18(28)6-8-19)11-16-14-31(22-9-4-17(27)12-21(16)22)15-24(33)29-13-20-3-2-10-36-20/h2-12,14H,13,15H2,1H3,(H,29,33)/b23-11-
• InChIKey: UVZPOCFYEPXGEQ-KSEXSDGBSA-N
• XLogP: 6.04
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126143357) is 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CC(=O)NCc2cccs2)c2ccc(Br)cc12.

What is the InChIKey of 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is UVZPOCFYEPXGEQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C26H20BrClN4O2S2/c1-30-23(25(34)32(26(30)35)19-7-5-18(28)6-8-19)11-16-14-31(22-9-4-17(27)12-21(16)22)15-24(33)29-13-20-3-2-10-36-20/h2-12,14H,13,15H2,1H3,(H,29,33)/b23-11-.

What are the key properties of 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 599.96 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126143357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).