About 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123639818) has the molecular formula C29H23ClN4O2S
and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid |
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| PubChem CID | 123639818 |
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| Molecular Formula | C29H23ClN4O2S |
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| Molecular Weight | 527.05 g/mol |
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| Exact Mass | 526.12 |
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| IUPAC Name | 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid |
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| SMILES | [H]/N=C/c1c(N)ccc(-c2cc(-c3nc4cc(C)c(CC(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccn2)c1C |
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| InChI | InChI=1S/C29H23ClN4O2S/c1-15-11-25-28(27(21(15)13-26(35)36)17-3-5-19(30)6-4-17)37-29(34-25)18-9-10-33-24(12-18)20-7-8-23(32)22(14-31)16(20)2/h3-12,14,31H,13,32H2,1-2H3,(H,35,36)/b31-14+ |
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| InChIKey | ZZJSBNJNTKDDOB-XAZZYMPDSA-N |
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| XLogP | 7.17 |
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| TPSA | 112.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.05 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 123639818) is 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is [H]/N=C/c1c(N)ccc(-c2cc(-c3nc4cc(C)c(CC(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccn2)c1C.
What is the InChIKey of 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is ZZJSBNJNTKDDOB-XAZZYMPDSA-N. The full InChI is InChI=1S/C29H23ClN4O2S/c1-15-11-25-28(27(21(15)13-26(35)36)17-3-5-19(30)6-4-17)37-29(34-25)18-9-10-33-24(12-18)20-7-8-23(32)22(14-31)16(20)2/h3-12,14,31H,13,32H2,1-2H3,(H,35,36)/b31-14+.
What are the key properties of 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 527.05 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123639818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).