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

C23H23N5O4S — CID 122508585

IUPACethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1Nc1ccn(C)n1
InChIInChI=1S/C23H23N5O4S/c1-4-32-21(29)18-20(24-17-9-12-28(3)26-17)33-19(25-18)16-7-5-6-15(14-16)8-10-23(31)11-13-27(2)22(23)30/h5-7,9,12,14,31H,4,11,13H2,1-3H3,(H,24,26)/t23-/m0/s1
InChIKeyKSSOKRRKTZVFJN-QHCPKHFHSA-N
MW465.54 g/mol
LogP2.41
Rot. Bonds5

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

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 122508585) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
PubChem CID122508585
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Nameethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1Nc1ccn(C)n1
InChIInChI=1S/C23H23N5O4S/c1-4-32-21(29)18-20(24-17-9-12-28(3)26-17)33-19(25-18)16-7-5-6-15(14-16)8-10-23(31)11-13-27(2)22(23)30/h5-7,9,12,14,31H,4,11,13H2,1-3H3,(H,24,26)/t23-/m0/s1
InChIKeyKSSOKRRKTZVFJN-QHCPKHFHSA-N
XLogP2.41
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate (CID 122508585) is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)sc1Nc1ccn(C)n1.
What is the InChIKey of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KSSOKRRKTZVFJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-4-32-21(29)18-20(24-17-9-12-28(3)26-17)33-19(25-18)16-7-5-6-15(14-16)8-10-23(31)11-13-27(2)22(23)30/h5-7,9,12,14,31H,4,11,13H2,1-3H3,(H,24,26)/t23-/m0/s1.
What are the key properties of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122508585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).