11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate

C35H44N6O3S2 — CID 156628714

About 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate

11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (PubChem CID 156628714) has the molecular formula C35H44N6O3S2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate.

Molecular Properties

• Compound Name: 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
• PubChem CID: 156628714
• Molecular Formula: C35H44N6O3S2
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.29
• IUPAC Name: 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(CC)CC)cc4)nc3s2)cc1
• InChI: InChI=1S/C35H44N6O3S2/c1-4-33(42)44-25-15-13-11-9-7-8-10-12-14-24-43-30-22-18-28(19-23-30)37-39-32-26-31-34(46-32)36-35(45-31)40-38-27-16-20-29(21-17-27)41(5-2)6-3/h4,16-23,26H,1,5-15,24-25H2,2-3H3/b39-37+,40-38+
• InChIKey: BYZPKZDNDBIBCV-HVMBLDELSA-N
• XLogP: 11.65
• TPSA: 101.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?

The IUPAC name of 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (CID 156628714) is 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate.

What is the SMILES notation for 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?

The canonical SMILES for 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(CC)CC)cc4)nc3s2)cc1.

What is the InChIKey of 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?

The InChIKey is BYZPKZDNDBIBCV-HVMBLDELSA-N. The full InChI is InChI=1S/C35H44N6O3S2/c1-4-33(42)44-25-15-13-11-9-7-8-10-12-14-24-43-30-22-18-28(19-23-30)37-39-32-26-31-34(46-32)36-35(45-31)40-38-27-16-20-29(21-17-27)41(5-2)6-3/h4,16-23,26H,1,5-15,24-25H2,2-3H3/b39-37+,40-38+.

What are the key properties of 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?

11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate has a molecular weight of 660.91 g/mol, XLogP of 11.65, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 156628714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).