9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate

C29H31N5O3S2 — CID 155447991

About 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate

9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate (PubChem CID 155447991) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate.

Molecular Properties

• Compound Name: 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate
• PubChem CID: 155447991
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccccc4)nc3s2)cc1
• InChI: InChI=1S/C29H31N5O3S2/c1-2-27(35)37-20-12-7-5-3-4-6-11-19-36-24-17-15-23(16-18-24)31-33-26-21-25-28(39-26)30-29(38-25)34-32-22-13-9-8-10-14-22/h2,8-10,13-18,21H,1,3-7,11-12,19-20H2/b33-31+,34-32+
• InChIKey: CCQSFBOMXSWZFU-FMWAKIAMSA-N
• XLogP: 10.03
• TPSA: 97.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate?

The IUPAC name of 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate (CID 155447991) is 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate.

What is the SMILES notation for 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate?

The canonical SMILES for 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate is C=CC(=O)OCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccccc4)nc3s2)cc1.

What is the InChIKey of 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate?

The InChIKey is CCQSFBOMXSWZFU-FMWAKIAMSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-2-27(35)37-20-12-7-5-3-4-6-11-19-36-24-17-15-23(16-18-24)31-33-26-21-25-28(39-26)30-29(38-25)34-32-22-13-9-8-10-14-22/h2,8-10,13-18,21H,1,3-7,11-12,19-20H2/b33-31+,34-32+.

What are the key properties of 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate?

9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate has a molecular weight of 561.73 g/mol, XLogP of 10.03, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate is sourced from PubChem (CID 155447991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).