About ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate
ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate (PubChem CID 173366292) has the molecular formula C16H24N4O4S2
and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate |
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| PubChem CID | 173366292 |
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| Molecular Formula | C16H24N4O4S2 |
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| Molecular Weight | 400.53 g/mol |
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| Exact Mass | 400.12 |
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| IUPAC Name | ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate |
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| SMILES | CCOC(=O)c1c(N)/c(=N/CCSCc2occc2CN(C)C)[nH][s+]1[O-] |
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| InChI | InChI=1S/C16H24N4O4S2/c1-4-23-16(21)14-13(17)15(19-26(14)22)18-6-8-25-10-12-11(5-7-24-12)9-20(2)3/h5,7H,4,6,8-10,17H2,1-3H3,(H,18,19) |
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| InChIKey | XDHOHLJOHOVHKV-UHFFFAOYSA-N |
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| XLogP | 1.99 |
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| TPSA | 119.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 400.53 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate (CID 173366292) is ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate is CCOC(=O)c1c(N)/c(=N/CCSCc2occc2CN(C)C)[nH][s+]1[O-].
What is the InChIKey of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate?
The InChIKey is XDHOHLJOHOVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-4-23-16(21)14-13(17)15(19-26(14)22)18-6-8-25-10-12-11(5-7-24-12)9-20(2)3/h5,7H,4,6,8-10,17H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate?
ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2-thiazol-1-ium-5-carboxylate is sourced from PubChem (CID 173366292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).