About 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal (PubChem CID 145166027) has the molecular formula C31H36FN3OS
and a molecular weight of 517.71 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal.
Molecular Properties
| Compound Name | 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal |
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| PubChem CID | 145166027 |
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| Molecular Formula | C31H36FN3OS |
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| Molecular Weight | 517.71 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal |
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| SMILES | Cc1nc2ccc(Nc3cc(C(CC=O)c4ccccc4)cc(F)c3N(CC(C)C)CC(C)C)cc2s1 |
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| InChI | InChI=1S/C31H36FN3OS/c1-20(2)18-35(19-21(3)4)31-27(32)15-24(26(13-14-36)23-9-7-6-8-10-23)16-29(31)34-25-11-12-28-30(17-25)37-22(5)33-28/h6-12,14-17,20-21,26,34H,13,18-19H2,1-5H3 |
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| InChIKey | VNEIYOXXAYIXOI-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 45.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.71 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal (CID 145166027) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal is Cc1nc2ccc(Nc3cc(C(CC=O)c4ccccc4)cc(F)c3N(CC(C)C)CC(C)C)cc2s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal?
The InChIKey is VNEIYOXXAYIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3OS/c1-20(2)18-35(19-21(3)4)31-27(32)15-24(26(13-14-36)23-9-7-6-8-10-23)16-29(31)34-25-11-12-28-30(17-25)37-22(5)33-28/h6-12,14-17,20-21,26,34H,13,18-19H2,1-5H3.
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal has a molecular weight of 517.71 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]-3-phenylpropanal is sourced from PubChem (CID 145166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).