1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one

C13H19BN2O3S — CID 66521471

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cnc(N3CCCC3=O)s2)OC1(C)C
InChIInChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-8-15-11(20-9)16-7-5-6-10(16)17/h8H,5-7H2,1-4H3
InChIKeyHNSWNTKJTIPWII-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.57
Rot. Bonds2

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 66521471) has the molecular formula C13H19BN2O3S and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID66521471
Molecular FormulaC13H19BN2O3S
Molecular Weight294.19 g/mol
Exact Mass294.12
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cnc(N3CCCC3=O)s2)OC1(C)C
InChIInChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-8-15-11(20-9)16-7-5-6-10(16)17/h8H,5-7H2,1-4H3
InChIKeyHNSWNTKJTIPWII-UHFFFAOYSA-N
XLogP1.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 66521471) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one is CC1(C)OB(c2cnc(N3CCCC3=O)s2)OC1(C)C.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is HNSWNTKJTIPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-8-15-11(20-9)16-7-5-6-10(16)17/h8H,5-7H2,1-4H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 294.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 66521471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).