4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate

C21H24N4O4S2 — CID 140912363

About 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate

4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate (PubChem CID 140912363) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate
• PubChem CID: 140912363
• Molecular Formula: C21H24N4O4S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.12
• IUPAC Name: 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate
• SMILES: CCCCOC(=O)CCC(=O)OCCc1ccc(/N=N/c2cc3sc(N)nc3s2)cc1
• InChI: InChI=1S/C21H24N4O4S2/c1-2-3-11-28-18(26)8-9-19(27)29-12-10-14-4-6-15(7-5-14)24-25-17-13-16-20(31-17)23-21(22)30-16/h4-7,13H,2-3,8-12H2,1H3,(H2,22,23)/b25-24+
• InChIKey: QHRXSKQXSAPFRZ-OCOZRVBESA-N
• XLogP: 5.56
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate?

The IUPAC name of 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate (CID 140912363) is 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate.

What is the SMILES notation for 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate?

The canonical SMILES for 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate is CCCCOC(=O)CCC(=O)OCCc1ccc(/N=N/c2cc3sc(N)nc3s2)cc1.

What is the InChIKey of 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate?

The InChIKey is QHRXSKQXSAPFRZ-OCOZRVBESA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-2-3-11-28-18(26)8-9-19(27)29-12-10-14-4-6-15(7-5-14)24-25-17-13-16-20(31-17)23-21(22)30-16/h4-7,13H,2-3,8-12H2,1H3,(H2,22,23)/b25-24+.

What are the key properties of 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate?

4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate has a molecular weight of 460.58 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[4-[(2-aminothieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenyl]ethyl] 1-O-butyl butanedioate is sourced from PubChem (CID 140912363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).