ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate

C23H26N2O4S — CID 69269768

IUPACethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCN2C(=O)CC[C@@H]2C=CC(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H26N2O4S/c1-2-29-23(28)20-16-30-21(24-20)9-6-14-25-18(11-13-22(25)27)10-12-19(26)15-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,2,6,9,11,13-15H2,1H3/t18-/m0/s1
InChIKeyNPQNXGBJPVZOJW-SFHVURJKSA-N
MW426.54 g/mol
LogP3.61
Rot. Bonds10

About ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 69269768) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate
PubChem CID69269768
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCN2C(=O)CC[C@@H]2C=CC(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H26N2O4S/c1-2-29-23(28)20-16-30-21(24-20)9-6-14-25-18(11-13-22(25)27)10-12-19(26)15-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,2,6,9,11,13-15H2,1H3/t18-/m0/s1
InChIKeyNPQNXGBJPVZOJW-SFHVURJKSA-N
XLogP3.61
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate (CID 69269768) is ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCN2C(=O)CC[C@@H]2C=CC(=O)Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NPQNXGBJPVZOJW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-2-29-23(28)20-16-30-21(24-20)9-6-14-25-18(11-13-22(25)27)10-12-19(26)15-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,2,6,9,11,13-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69269768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).