About 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol
3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol (PubChem CID 19090351) has the molecular formula C27H21N6O4S2+
and a molecular weight of 557.64 g/mol. Its IUPAC name is 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol.
Molecular Properties
| Compound Name | 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol |
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| PubChem CID | 19090351 |
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| Molecular Formula | C27H21N6O4S2+ |
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| Molecular Weight | 557.64 g/mol |
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| Exact Mass | 557.11 |
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| IUPAC Name | 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol |
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| SMILES | O=[N+]([O-])c1ccc(-n2nc(-c3ccc(SCC(O)CO)cc3)n[n+]2-c2nc3c(ccc4ccccc43)s2)cc1 |
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| InChI | InChI=1S/C27H21N6O4S2/c34-15-21(35)16-38-22-12-5-18(6-13-22)26-29-31(19-8-10-20(11-9-19)33(36)37)32(30-26)27-28-25-23-4-2-1-3-17(23)7-14-24(25)39-27/h1-14,21,34-35H,15-16H2/q+1 |
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| InChIKey | BOWLTJUNJFBCMD-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 131.08 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.64 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol (CID 19090351) is 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol is O=[N+]([O-])c1ccc(-n2nc(-c3ccc(SCC(O)CO)cc3)n[n+]2-c2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol?
The InChIKey is BOWLTJUNJFBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N6O4S2/c34-15-21(35)16-38-22-12-5-18(6-13-22)26-29-31(19-8-10-20(11-9-19)33(36)37)32(30-26)27-28-25-23-4-2-1-3-17(23)7-14-24(25)39-27/h1-14,21,34-35H,15-16H2/q+1.
What are the key properties of 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol?
3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol has a molecular weight of 557.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-benzo[e][1,3]benzothiazol-2-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 19090351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).