2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate

C26H28N4O2S2 — CID 153298978

About 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate

2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate (PubChem CID 153298978) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate
• PubChem CID: 153298978
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCc1ccc(/N=N/c2cc3sc(-c4ccc(N(C)C)cc4)nc3s2)cc1
• InChI: InChI=1S/C26H28N4O2S2/c1-5-17(2)26(31)32-15-14-18-6-10-20(11-7-18)28-29-23-16-22-25(34-23)27-24(33-22)19-8-12-21(13-9-19)30(3)4/h6-13,16-17H,5,14-15H2,1-4H3/b29-28+
• InChIKey: QXKXOQUTNGXFCW-ZQHSETAFSA-N
• XLogP: 7.64
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate?

The IUPAC name of 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate (CID 153298978) is 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate.

What is the SMILES notation for 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate?

The canonical SMILES for 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCc1ccc(/N=N/c2cc3sc(-c4ccc(N(C)C)cc4)nc3s2)cc1.

What is the InChIKey of 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate?

The InChIKey is QXKXOQUTNGXFCW-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-5-17(2)26(31)32-15-14-18-6-10-20(11-7-18)28-29-23-16-22-25(34-23)27-24(33-22)19-8-12-21(13-9-19)30(3)4/h6-13,16-17H,5,14-15H2,1-4H3/b29-28+.

What are the key properties of 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate?

2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate has a molecular weight of 492.67 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate is sourced from PubChem (CID 153298978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).