About ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate (PubChem CID 175426038) has the molecular formula C33H30FN3O4S
and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate |
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| PubChem CID | 175426038 |
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| Molecular Formula | C33H30FN3O4S |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.19 |
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| IUPAC Name | ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1cn(-c2ccc3nc(C)sc3c2)c(-c2ccc(N3CCC(OCc4ccc(F)cc4)C3)cc2)cc1=O |
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| InChI | InChI=1S/C33H30FN3O4S/c1-3-40-33(39)28-19-37(26-12-13-29-32(16-26)42-21(2)35-29)30(17-31(28)38)23-6-10-25(11-7-23)36-15-14-27(18-36)41-20-22-4-8-24(34)9-5-22/h4-13,16-17,19,27H,3,14-15,18,20H2,1-2H3 |
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| InChIKey | IKONMNMVJJOQTA-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate (CID 175426038) is ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc3nc(C)sc3c2)c(-c2ccc(N3CCC(OCc4ccc(F)cc4)C3)cc2)cc1=O.
What is the InChIKey of ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The InChIKey is IKONMNMVJJOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S/c1-3-40-33(39)28-19-37(26-12-13-29-32(16-26)42-21(2)35-29)30(17-31(28)38)23-6-10-25(11-7-23)36-15-14-27(18-36)41-20-22-4-8-24(34)9-5-22/h4-13,16-17,19,27H,3,14-15,18,20H2,1-2H3.
What are the key properties of ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 175426038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).