About 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 24884814) has the molecular formula C30H26ClN3O4S
and a molecular weight of 560.08 g/mol. Its IUPAC name is 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 24884814 |
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| Molecular Formula | C30H26ClN3O4S |
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| Molecular Weight | 560.08 g/mol |
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| Exact Mass | 559.13 |
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| IUPAC Name | 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid |
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| SMILES | Cc1sc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2ccccc2Cl)nc1-c1cc2ccccc2o1 |
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| InChI | InChI=1S/C30H26ClN3O4S/c1-19-28(26-16-22-6-3-5-9-25(22)38-26)33-30(39-19)34(18-23-7-2-4-8-24(23)31)17-20-10-12-21(13-11-20)29(37)32-15-14-27(35)36/h2-13,16H,14-15,17-18H2,1H3,(H,32,37)(H,35,36) |
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| InChIKey | WNPUEJMXRFHCLM-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 95.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.08 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 24884814) is 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1sc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2ccccc2Cl)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is WNPUEJMXRFHCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-19-28(26-16-22-6-3-5-9-25(22)38-26)33-30(39-19)34(18-23-7-2-4-8-24(23)31)17-20-10-12-21(13-11-20)29(37)32-15-14-27(35)36/h2-13,16H,14-15,17-18H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 560.08 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).