About (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride
(2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride (PubChem CID 23724230) has the molecular formula C29H25ClN2S2
and a molecular weight of 501.12 g/mol. Its IUPAC name is (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride.
Molecular Properties
| Compound Name | (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride |
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| PubChem CID | 23724230 |
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| Molecular Formula | C29H25ClN2S2 |
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| Molecular Weight | 501.12 g/mol |
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| Exact Mass | 500.11 |
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| IUPAC Name | (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride |
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| SMILES | CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc3ccccc3c2N1C.[Cl-] |
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| InChI | InChI=1S/C29H25N2S2.ClH/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27;/h5-18H,4H2,1-3H3;1H/q+1;/p-1 |
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| InChIKey | JTZQODFHTUJZPJ-UHFFFAOYSA-M |
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| XLogP | 4.91 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.12 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride?
The IUPAC name of (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride (CID 23724230) is (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride.
What is the SMILES notation for (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride?
The canonical SMILES for (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride is CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc3ccccc3c2N1C.[Cl-].
What is the InChIKey of (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride?
The InChIKey is JTZQODFHTUJZPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2S2.ClH/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27;/h5-18H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride?
(2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride has a molecular weight of 501.12 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole chloride is sourced from PubChem (CID 23724230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).