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 |
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| PubChem CID | 153298978 |
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| Molecular Formula | C26H28N4O2S2 |
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| Molecular Weight | 492.67 g/mol |
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| Exact Mass | 492.17 |
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| IUPAC Name | 2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate |
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| SMILES | CCC(C)C(=O)OCCc1ccc(/N=N/c2cc3sc(-c4ccc(N(C)C)cc4)nc3s2)cc1 |
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| 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+ |
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| InChIKey | QXKXOQUTNGXFCW-ZQHSETAFSA-N |
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| XLogP | 7.64 |
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| TPSA | 67.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).