About (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride
(2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride (PubChem CID 90666955) has the molecular formula C20H17Cl2FN2OS
and a molecular weight of 423.34 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride.
Molecular Properties
| Compound Name | (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride |
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| PubChem CID | 90666955 |
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| Molecular Formula | C20H17Cl2FN2OS |
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| Molecular Weight | 423.34 g/mol |
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| Exact Mass | 422.04 |
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| IUPAC Name | (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride |
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| SMILES | CC[n+]1c(/C=C/C=C2\Oc3ccc(Cl)cc3N2C)sc2ccc(F)cc21.[Cl-] |
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| InChI | InChI=1S/C20H17ClFN2OS.ClH/c1-3-24-16-12-14(22)8-10-18(16)26-20(24)6-4-5-19-23(2)15-11-13(21)7-9-17(15)25-19;/h4-12H,3H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | ZTOUNKCVROQNAF-UHFFFAOYSA-M |
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| XLogP | 2.39 |
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| TPSA | 16.35 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 | 27 |
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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 | 423.34 |
| LogP ≤ 5 | 2.39 |
| 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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Analyze (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride?
The IUPAC name of (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride (CID 90666955) is (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride.
What is the SMILES notation for (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride?
The canonical SMILES for (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride is CC[n+]1c(/C=C/C=C2\Oc3ccc(Cl)cc3N2C)sc2ccc(F)cc21.[Cl-].
What is the InChIKey of (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride?
The InChIKey is ZTOUNKCVROQNAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClFN2OS.ClH/c1-3-24-16-12-14(22)8-10-18(16)26-20(24)6-4-5-19-23(2)15-11-13(21)7-9-17(15)25-19;/h4-12H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride?
(2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride has a molecular weight of 423.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole chloride is sourced from PubChem (CID 90666955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).