About dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate (PubChem CID 102030971) has the molecular formula C21H14K2N2O7S
and a molecular weight of 516.61 g/mol. Its IUPAC name is dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate.
Molecular Properties
| Compound Name | dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate |
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| PubChem CID | 102030971 |
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| Molecular Formula | C21H14K2N2O7S |
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| Molecular Weight | 516.61 g/mol |
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| Exact Mass | 515.98 |
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| IUPAC Name | dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate |
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| SMILES | COc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+] |
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| InChI | InChI=1S/C21H16N2O7S.2K/c1-29-16-7-11-6-12(20-22-13-4-2-3-5-17(13)31-20)21(28)30-15(11)8-14(16)23(9-18(24)25)10-19(26)27;;/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2 |
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| InChIKey | XHLXWKKARDKUEU-UHFFFAOYSA-L |
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| XLogP | -5.61 |
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| TPSA | 135.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.61 |
| LogP ≤ 5 | -5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The IUPAC name of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate (CID 102030971) is dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The canonical SMILES for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate is COc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The InChIKey is XHLXWKKARDKUEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16N2O7S.2K/c1-29-16-7-11-6-12(20-22-13-4-2-3-5-17(13)31-20)21(28)30-15(11)8-14(16)23(9-18(24)25)10-19(26)27;;/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate has a molecular weight of 516.61 g/mol, XLogP of -5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 102030971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).