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

C36H46N6O3S2 — CID 166512682

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

11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (PubChem CID 166512682) has the molecular formula C36H46N6O3S2 and a molecular weight of 674.94 g/mol. Its IUPAC name is 11-[4-[[2-[[4-[ethyl(propyl)amino]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-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
• PubChem CID: 166512682
• Molecular Formula: C36H46N6O3S2
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.31
• IUPAC Name: 11-[4-[[2-[[4-[ethyl(propyl)amino]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)CCC)cc4)nc3s2)cc1
• InChI: InChI=1S/C36H46N6O3S2/c1-4-24-42(6-3)30-20-16-28(17-21-30)39-41-36-37-35-32(46-36)27-33(47-35)40-38-29-18-22-31(23-19-29)44-25-14-12-10-8-7-9-11-13-15-26-45-34(43)5-2/h5,16-23,27H,2,4,6-15,24-26H2,1,3H3/b40-38+,41-39+
• InChIKey: AWXXGPDMTNKHHA-QYGUTFKISA-N
• XLogP: 12.04
• TPSA: 101.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	12.04
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-[ethyl(propyl)amino]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-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (CID 166512682) is 11-[4-[[2-[[4-[ethyl(propyl)amino]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-[ethyl(propyl)amino]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-[ethyl(propyl)amino]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)CCC)cc4)nc3s2)cc1.

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

The InChIKey is AWXXGPDMTNKHHA-QYGUTFKISA-N. The full InChI is InChI=1S/C36H46N6O3S2/c1-4-24-42(6-3)30-20-16-28(17-21-30)39-41-36-37-35-32(46-36)27-33(47-35)40-38-29-18-22-31(23-19-29)44-25-14-12-10-8-7-9-11-13-15-26-45-34(43)5-2/h5,16-23,27H,2,4,6-15,24-26H2,1,3H3/b40-38+,41-39+.

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

11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate has a molecular weight of 674.94 g/mol, XLogP of 12.04, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 166512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).