4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

C15H15N5OS — CID 168656775

IUPAC4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1-c1csc(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C15H15N5OS/c1-10-4-2-3-5-12(10)13-9-22-15(18-13)20-8-11(6-14(20)21)7-17-19-16/h2-5,9,11H,6-8H2,1H3
InChIKeyIQFFGSRPZWYKDI-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.78
Rot. Bonds4

About 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 168656775) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID168656775
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1-c1csc(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C15H15N5OS/c1-10-4-2-3-5-12(10)13-9-22-15(18-13)20-8-11(6-14(20)21)7-17-19-16/h2-5,9,11H,6-8H2,1H3
InChIKeyIQFFGSRPZWYKDI-UHFFFAOYSA-N
XLogP3.78
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 168656775) is 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is Cc1ccccc1-c1csc(N2CC(CN=[N+]=[N-])CC2=O)n1.
What is the InChIKey of 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is IQFFGSRPZWYKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-10-4-2-3-5-12(10)13-9-22-15(18-13)20-8-11(6-14(20)21)7-17-19-16/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 313.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168656775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).