4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde

C29H38N2OS4 — CID 139260700

About 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde

4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde (PubChem CID 139260700) has the molecular formula C29H38N2OS4 and a molecular weight of 558.90 g/mol. Its IUPAC name is 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde
• PubChem CID: 139260700
• Molecular Formula: C29H38N2OS4
• Molecular Weight: 558.90 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde
• SMILES: CCCCCCCCc1ccsc1-c1nc2sc(-c3sc(C=O)cc3CCCCCCCC)nc2s1
• InChI: InChI=1S/C29H38N2OS4/c1-3-5-7-9-11-13-15-21-17-18-33-24(21)26-30-28-29(35-26)31-27(36-28)25-22(19-23(20-32)34-25)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
• InChIKey: OACHXHFGMCXRSW-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 42.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.90
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde?

The IUPAC name of 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde (CID 139260700) is 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde is CCCCCCCCc1ccsc1-c1nc2sc(-c3sc(C=O)cc3CCCCCCCC)nc2s1.

What is the InChIKey of 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde?

The InChIKey is OACHXHFGMCXRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2OS4/c1-3-5-7-9-11-13-15-21-17-18-33-24(21)26-30-28-29(35-26)31-27(36-28)25-22(19-23(20-32)34-25)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.

What are the key properties of 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde?

4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde has a molecular weight of 558.90 g/mol, XLogP of 10.83, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-octyl-5-[2-(3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139260700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).