2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C56H57NO3S6 — CID 152786841

About 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 152786841) has the molecular formula C56H57NO3S6 and a molecular weight of 984.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 152786841
• Molecular Formula: C56H57NO3S6
• Molecular Weight: 984.48 g/mol
• Exact Mass: 983.27
• IUPAC Name: 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc4ccc5cccc6ccc3c4c56)s2)sc1-c1cc(CCCCCC)c(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)s1
• InChI: InChI=1S/C56H57NO3S6/c1-4-7-10-13-17-38-30-45(63-52(38)43-28-25-37-23-22-35-20-16-21-36-24-27-42(43)51(37)50(35)36)46-31-39(18-14-11-8-5-2)54(64-46)47-32-40(19-15-12-9-6-3)53(65-47)44-29-26-41(62-44)33-48-55(60)57(34-49(58)59)56(61)66-48/h16,20-33H,4-15,17-19,34H2,1-3H3,(H,58,59)/b48-33-
• InChIKey: RYSFLKZVQYOCKS-OJWMHLEFSA-N
• XLogP: 18.15
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.48
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 152786841) is 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc4ccc5cccc6ccc3c4c56)s2)sc1-c1cc(CCCCCC)c(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)s1.

What is the InChIKey of 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is RYSFLKZVQYOCKS-OJWMHLEFSA-N. The full InChI is InChI=1S/C56H57NO3S6/c1-4-7-10-13-17-38-30-45(63-52(38)43-28-25-37-23-22-35-20-16-21-36-24-27-42(43)51(37)50(35)36)46-31-39(18-14-11-8-5-2)54(64-46)47-32-40(19-15-12-9-6-3)53(65-47)44-29-26-41(62-44)33-48-55(60)57(34-49(58)59)56(61)66-48/h16,20-33H,4-15,17-19,34H2,1-3H3,(H,58,59)/b48-33-.

What are the key properties of 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 984.48 g/mol, XLogP of 18.15, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 152786841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).