About 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid
5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid (PubChem CID 87396623) has the molecular formula C34H26ClN3O3S
and a molecular weight of 592.12 g/mol. Its IUPAC name is 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid |
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| PubChem CID | 87396623 |
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| Molecular Formula | C34H26ClN3O3S |
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| Molecular Weight | 592.12 g/mol |
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| Exact Mass | 591.14 |
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| IUPAC Name | 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid |
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| SMILES | Cc1c(-c2cnc3ccc(N=C(c4ccccc4)c4ccccc4)cn23)sc(C(=O)O)c1OC(C)c1ccccc1Cl |
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| InChI | InChI=1S/C34H26ClN3O3S/c1-21-31(41-22(2)26-15-9-10-16-27(26)35)33(34(39)40)42-32(21)28-19-36-29-18-17-25(20-38(28)29)37-30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,22H,1-2H3,(H,39,40) |
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| InChIKey | SXVSGHQAMAIGKM-UHFFFAOYSA-N |
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| XLogP | 9.03 |
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| TPSA | 76.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.12 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid (CID 87396623) is 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cnc3ccc(N=C(c4ccccc4)c4ccccc4)cn23)sc(C(=O)O)c1OC(C)c1ccccc1Cl.
What is the InChIKey of 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid?
The InChIKey is SXVSGHQAMAIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClN3O3S/c1-21-31(41-22(2)26-15-9-10-16-27(26)35)33(34(39)40)42-32(21)28-19-36-29-18-17-25(20-38(28)29)37-30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,22H,1-2H3,(H,39,40).
What are the key properties of 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid?
5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid has a molecular weight of 592.12 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(benzhydrylideneamino)imidazo[1,2-a]pyridin-3-yl]-3-[1-(2-chlorophenyl)ethoxy]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 87396623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).