About 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 2015043) has the molecular formula C25H30N4O3S2
and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 2015043 |
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| Molecular Formula | C25H30N4O3S2 |
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| Molecular Weight | 498.67 g/mol |
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| Exact Mass | 498.18 |
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| IUPAC Name | 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine |
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| SMILES | O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)c1)N1CCCC1 |
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| InChI | InChI=1S/C25H30N4O3S2/c30-34(31,28-11-4-5-12-28)23-10-6-7-21(19-23)24-20-33-25(26-22-8-2-1-3-9-22)29(24)14-13-27-15-17-32-18-16-27/h1-3,6-10,19-20H,4-5,11-18H2/b26-25- |
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| InChIKey | YMRKXHXLWKJNCA-QPLCGJKRSA-N |
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| XLogP | 3.57 |
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| TPSA | 67.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 498.67 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 2015043) is 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)c1)N1CCCC1.
What is the InChIKey of 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is YMRKXHXLWKJNCA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c30-34(31,28-11-4-5-12-28)23-10-6-7-21(19-23)24-20-33-25(26-22-8-2-1-3-9-22)29(24)14-13-27-15-17-32-18-16-27/h1-3,6-10,19-20H,4-5,11-18H2/b26-25-.
What are the key properties of 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 498.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2015043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).