About (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
(3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (PubChem CID 70684407) has the molecular formula C23H19N3OS
and a molecular weight of 385.49 g/mol. Its IUPAC name is (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.
Molecular Properties
| Compound Name | (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one |
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| PubChem CID | 70684407 |
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| Molecular Formula | C23H19N3OS |
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| Molecular Weight | 385.49 g/mol |
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| Exact Mass | 385.12 |
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| IUPAC Name | (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one |
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| SMILES | Cc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)N(C)c3ccccc32)cc1 |
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| InChI | InChI=1S/C23H19N3OS/c1-14-8-10-16(11-9-14)21-20(26-13-15(2)28-23(26)24-21)12-18-17-6-4-5-7-19(17)25(3)22(18)27/h4-13H,1-3H3/b18-12+ |
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| InChIKey | XWCDBBXXBSHIFA-LDADJPATSA-N |
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| XLogP | 5.20 |
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| TPSA | 37.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 385.49 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (CID 70684407) is (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is Cc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)N(C)c3ccccc32)cc1.
What is the InChIKey of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The InChIKey is XWCDBBXXBSHIFA-LDADJPATSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-14-8-10-16(11-9-14)21-20(26-13-15(2)28-23(26)24-21)12-18-17-6-4-5-7-19(17)25(3)22(18)27/h4-13H,1-3H3/b18-12+.
What are the key properties of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
(3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one has a molecular weight of 385.49 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is sourced from PubChem (CID 70684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).