ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate

C23H22FN3O5S — CID 122522158

IUPACethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1NC(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C23H22FN3O5S/c1-3-32-21(29)17-20(26-18(28)15-12-16(15)24)33-19(25-17)14-6-4-5-13(11-14)7-8-23(31)9-10-27(2)22(23)30/h4-6,11,15-16,31H,3,9-10,12H2,1-2H3,(H,26,28)/t15-,16+,23-/m0/s1
InChIKeyQOZLALCYOJGXAS-PXAQALGRSA-N
MW471.51 g/mol
LogP2.23
Rot. Bonds5

About ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate

ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 122522158) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID122522158
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Nameethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1NC(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C23H22FN3O5S/c1-3-32-21(29)17-20(26-18(28)15-12-16(15)24)33-19(25-17)14-6-4-5-13(11-14)7-8-23(31)9-10-27(2)22(23)30/h4-6,11,15-16,31H,3,9-10,12H2,1-2H3,(H,26,28)/t15-,16+,23-/m0/s1
InChIKeyQOZLALCYOJGXAS-PXAQALGRSA-N
XLogP2.23
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate (CID 122522158) is ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1NC(=O)[C@H]1C[C@H]1F.
What is the InChIKey of ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QOZLALCYOJGXAS-PXAQALGRSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-3-32-21(29)17-20(26-18(28)15-12-16(15)24)33-19(25-17)14-6-4-5-13(11-14)7-8-23(31)9-10-27(2)22(23)30/h4-6,11,15-16,31H,3,9-10,12H2,1-2H3,(H,26,28)/t15-,16+,23-/m0/s1.
What are the key properties of ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate?
ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122522158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).