About 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 168605386) has the molecular formula C17H15F3N6O2S
and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 168605386 |
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| Molecular Formula | C17H15F3N6O2S |
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| Molecular Weight | 424.41 g/mol |
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| Exact Mass | 424.09 |
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| IUPAC Name | 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid |
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| SMILES | NC(N)=N/C(N)=N/c1ccc(Sc2ccc(C(F)(F)F)cn2)c(C=CC(=O)O)c1 |
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| InChI | InChI=1S/C17H15F3N6O2S/c18-17(19,20)10-2-5-13(24-8-10)29-12-4-3-11(25-16(23)26-15(21)22)7-9(12)1-6-14(27)28/h1-8H,(H,27,28)(H6,21,22,23,25,26) |
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| InChIKey | LYLCFLLSEVAEKL-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 152.97 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 424.41 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (CID 168605386) is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is NC(N)=N/C(N)=N/c1ccc(Sc2ccc(C(F)(F)F)cn2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The InChIKey is LYLCFLLSEVAEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c18-17(19,20)10-2-5-13(24-8-10)29-12-4-3-11(25-16(23)26-15(21)22)7-9(12)1-6-14(27)28/h1-8H,(H,27,28)(H6,21,22,23,25,26).
What are the key properties of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 424.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168605386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).