4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline

C30H29N9S4 — CID 123508267

About 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline

4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline (PubChem CID 123508267) has the molecular formula C30H29N9S4 and a molecular weight of 643.89 g/mol. Its IUPAC name is 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
• PubChem CID: 123508267
• Molecular Formula: C30H29N9S4
• Molecular Weight: 643.89 g/mol
• Exact Mass: 643.14
• IUPAC Name: 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
• SMILES: CCCCc1ccc(/N=N/c2nc3sc(N=Cc4cc5sc(/N=N/c6ccc(N(CC)CC)cc6)nc5s4)nc3s2)cc1
• InChI: InChI=1S/C30H29N9S4/c1-4-7-8-19-9-11-20(12-10-19)35-38-30-34-27-26(43-30)33-28(42-27)31-18-23-17-24-25(40-23)32-29(41-24)37-36-21-13-15-22(16-14-21)39(5-2)6-3/h9-18H,4-8H2,1-3H3/b31-18?,37-36+,38-35+
• InChIKey: CHJJGDQHRSLUBS-TYOBRMCPSA-N
• XLogP: 11.19
• TPSA: 103.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.89
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline?

The IUPAC name of 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline (CID 123508267) is 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline?

The canonical SMILES for 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline is CCCCc1ccc(/N=N/c2nc3sc(N=Cc4cc5sc(/N=N/c6ccc(N(CC)CC)cc6)nc5s4)nc3s2)cc1.

What is the InChIKey of 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline?

The InChIKey is CHJJGDQHRSLUBS-TYOBRMCPSA-N. The full InChI is InChI=1S/C30H29N9S4/c1-4-7-8-19-9-11-20(12-10-19)35-38-30-34-27-26(43-30)33-28(42-27)31-18-23-17-24-25(40-23)32-29(41-24)37-36-21-13-15-22(16-14-21)39(5-2)6-3/h9-18H,4-8H2,1-3H3/b31-18?,37-36+,38-35+.

What are the key properties of 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline?

4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline has a molecular weight of 643.89 g/mol, XLogP of 11.19, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 123508267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).