About 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium
3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium (PubChem CID 171634622) has the molecular formula C25H30N4S2+2
and a molecular weight of 450.68 g/mol. Its IUPAC name is 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium.
Molecular Properties
| Compound Name | 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium |
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| PubChem CID | 171634622 |
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| Molecular Formula | C25H30N4S2+2 |
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| Molecular Weight | 450.68 g/mol |
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| Exact Mass | 450.19 |
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| IUPAC Name | 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium |
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| SMILES | Cc1cc(/C=C2\Nc3ccccc3S2)nc(SCCC[N+](C)(C)C)[n+]1-c1ccccc1 |
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| InChI | InChI=1S/C25H29N4S2/c1-19-17-20(18-24-27-22-13-8-9-14-23(22)31-24)26-25(30-16-10-15-29(2,3)4)28(19)21-11-6-5-7-12-21/h5-9,11-14,17-18H,10,15-16H2,1-4H3/q+1/p+1 |
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| InChIKey | TVUYJBRHWVNVOC-UHFFFAOYSA-O |
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| XLogP | 5.37 |
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| TPSA | 28.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.68 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium?
The IUPAC name of 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium (CID 171634622) is 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium?
The canonical SMILES for 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium is Cc1cc(/C=C2\Nc3ccccc3S2)nc(SCCC[N+](C)(C)C)[n+]1-c1ccccc1.
What is the InChIKey of 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium?
The InChIKey is TVUYJBRHWVNVOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N4S2/c1-19-17-20(18-24-27-22-13-8-9-14-23(22)31-24)26-25(30-16-10-15-29(2,3)4)28(19)21-11-6-5-7-12-21/h5-9,11-14,17-18H,10,15-16H2,1-4H3/q+1/p+1.
What are the key properties of 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium?
3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium has a molecular weight of 450.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3H-1,3-benzothiazol-2-ylidenemethyl]-6-methyl-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl-trimethylazanium is sourced from PubChem (CID 171634622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).