About ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate (PubChem CID 2919666) has the molecular formula C28H31N3O6S
and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate |
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| PubChem CID | 2919666 |
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| Molecular Formula | C28H31N3O6S |
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| Molecular Weight | 537.64 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate |
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| SMILES | CCOC(=O)c1oc2c(CN3CCN(CCO)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1 |
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| InChI | InChI=1S/C28H31N3O6S/c1-3-17-15-18-24(34)22(27-29-20-7-5-6-8-21(20)38-27)26(28(35)36-4-2)37-25(18)19(23(17)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,3-4,9-14,16H2,1-2H3 |
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| InChIKey | IRKPCWCTALNLAP-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 116.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.64 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate (CID 2919666) is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2c(CN3CCN(CCO)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate?
The InChIKey is IRKPCWCTALNLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-3-17-15-18-24(34)22(27-29-20-7-5-6-8-21(20)38-27)26(28(35)36-4-2)37-25(18)19(23(17)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,3-4,9-14,16H2,1-2H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 2919666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).